Results for:
chemical Classification: Triazoles

1-butyl-1,2,4-triazole

Compound Details

Synonymous names
1-Butyl-1H-1,2,4-triazole
6086-22-2
1-BUTYL-1,2,4(1H)-TRIAZOLE
1-Butyl-1,2,4-triazole
1H-1,2,4-Triazole, 1-butyl-
1-n-Butyl-1,2,4-triazole
1-Butyl-s-triazole
SCHEMBL1573646
(1,2,4-triazol-1-yl)butane
DTXSID70209700
AKOS013122696
Q27454302
Microorganism:

Yes

IUPAC name1-butyl-1,2,4-triazole
SMILESCCCCN1C=NC=N1
InchiInChI=1S/C6H11N3/c1-2-3-4-9-6-7-5-8-9/h5-6H,2-4H2,1H3
FormulaC6H11N3
PubChem ID22460
Molweight125.17
LogP1.2
Atoms9
Bonds3
H-bond Acceptor2
H-bond Donor0
Chemical Classificationaromatic compounds triazoles heterocyclic compounds nitrogen compounds

mVOC Specific Details


Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
EukaryotaSaccharomyces CerevisiaeNANAHarris et al. 2021
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
EukaryotaSaccharomyces Cerevisiaemalt extract brothHS-SPME with GC-MSno


3-(3-amino-1H-1,2,4-triazol-5-yl)-N-cyclohexylpropanamide

Compound Details

Synonymous names
ACMRHWRWOBYSES-UHFFFAOYSA-N
3-(5-Amino-1H-1,2,4-triazol-3-yl)-N-cyclohexylpropanamide
Microorganism:

Yes

IUPAC name3-(3-amino-1H-1,2,4-triazol-5-yl)-N-cyclohexylpropanamide
SMILESC1CCC(CC1)NC(=O)CCC2=NC(=NN2)N
InchiInChI=1S/C11H19N5O/c12-11-14-9(15-16-11)6-7-10(17)13-8-4-2-1-3-5-8/h8H,1-7H2,(H,13,17)(H3,12,14,15,16)
FormulaC11H19N5O
PubChem ID91704935
Molweight237.3
LogP1
Atoms17
Bonds4
H-bond Acceptor4
H-bond Donor3
Chemical Classificationaromatic compounds amines triazoles heterocyclic compounds amides nitrogen compounds

mVOC Specific Details


Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
EukaryotaSaccharomyces CerevisiaeNANAHarris et al. 2021
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
EukaryotaSaccharomyces Cerevisiaemalt extract brothHS-SPME with GC-MSno


7H-triazolo[4,5-g][2,1,3]benzothiadiazole

Compound Details

Synonymous names
KECDJDRICSKUJS-UHFFFAOYSA-N
AKOS001662690
MCULE-9279896363
8H-[1,2,3]Triazolo[4',5':3,4]benzo[1,2c][1,2,5]thiadiazole
Microorganism:

Yes

IUPAC name7H-triazolo[4,5-g][2,1,3]benzothiadiazole
SMILESC1=CC2=NSN=C2C3=NNN=C31
InchiInChI=1S/C6H3N5S/c1-2-4-6(10-12-9-4)5-3(1)7-11-8-5/h1-2H,(H,7,8,11)
FormulaC6H3N5S
PubChem ID6401454
Molweight177.19
LogP0.9
Atoms12
Bonds0
H-bond Acceptor5
H-bond Donor1
Chemical Classificationaromatic compounds heterocyclic compounds sulfur compounds triazoles nitrogen compounds thiadiazoles

mVOC Specific Details


Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
EukaryotaSaccharomyces CerevisiaeNANAHarris et al. 2021
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
EukaryotaSaccharomyces Cerevisiaemalt extract brothHS-SPME with GC-MSno


4-ethyl-1,2,4-triazole

Compound Details

Synonymous names
4-Ethyl-1,2,4-triazole
4-Ethyl-4H-1,2,4-triazole
43183-55-7
4H-1,2,4-Triazole, 4-ethyl-
SEAZNTDWFMFOKA-UHFFFAOYSA-N
4-Ethyl-4H-1,2,4-triazole #
EN300-1168603
Microorganism:

Yes

IUPAC name4-ethyl-1,2,4-triazole
SMILESCCN1C=NN=C1
InchiInChI=1S/C4H7N3/c1-2-7-3-5-6-4-7/h3-4H,2H2,1H3
FormulaC4H7N3
PubChem ID566284
Molweight97.12
LogP-0.3
Atoms7
Bonds1
H-bond Acceptor2
H-bond Donor0
Chemical Classificationaromatic compounds nitrogen compounds triazoles heterocyclic compounds

mVOC Specific Details


Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
ProkaryotaArthrobacter Agilisnarhizosphere of maize plantsVelázquez-Becerra et al. 2011
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
ProkaryotaArthrobacter AgilisLB mediumSPME-GC/MSno


2H-benzotriazole

Mass-Spectra

Compound Details

Synonymous names
1H-Benzotriazole
Benzotriazole
95-14-7
1,2,3-BENZOTRIAZOLE
1H-Benzo[d][1,2,3]triazole
2H-Benzotriazole
Azimidobenzene
1H-1,2,3-Benzotriazole
Aziminobenzene
Benztriazole
Benzisotriazole
Benzene azimide
Cobratec #99
2,3-Diazaindole
1,2-Aminoazophenylene
1,2,3-Triazaindene
2H-benzo[d][1,2,3]triazole
Cobratec 99
273-02-9
1,2,-Aminozophenylene
1,2,3-Triaza-1H-indene
Cobratec 35G
NSC-3058
1,2,3-1h-benzotriazole
Verzone Crystal
NCI-C03521
Kemitec TT
Rusmin R
Seetec BT
CCRIS 78
27556-51-0
DTXSID6020147
U-6233
CHEBI:75331
HSDB 4143
EINECS 202-394-1
UNII-86110UXM5Y
BRN 0112133
AI3-15984
86110UXM5Y
MFCD00005699
DTXCID00147
EC 202-394-1
4-26-00-00093 (Beilstein Handbook Reference)
1H-Benzotriazol
Benzotriazole (VAN)
Entek
BtaH
CAS-95-14-7
Pseudoazimidobenzene
Irgastab I 489
1,2,3-Benzotriazole,1H-benzo[d][1,2,3]triazole
azaindazole
benzotriazol
ISK 3
aza-indazole
3uzj
1 h-benzotriazole
1,3-Triazaindene
0CT
1,3-Benzotriazole
Cobratec No. 99
1,2-Aminozophenylene
1,2,3-Benztriazole
1H-1,3-Benzotriazole
1,3-Triaza-1H-indene
1H-Benzotriazole (VAN8C
WLN: T56 BMNNJ
SCHEMBL8956
1H-BT
BENZOTRIAZOLE [INCI]
MLS002302971
CHEMBL84963
1H-benzo-[1,2,3]triazole
D 32-108
1H-BENZOTRIAZOLE [MI]
BDBM36293
NSC3058
Benzotriazole, analytical standard
HMS3091M10
AMY37120
Benzotriazole, reagent grade, 97%
CS-D1407
HY-Y0688
STR01561
Tox21_201501
Tox21_302934
BDBM50234613
STL281967
Benzotriazole, ReagentPlus(R), 99%
1,2,3-BENZOTRIAZOLE [HSDB]
1H-Benzotriazole, >=98.0% (N)
4-HYDROXY-2-METHOXYBENZYLAMINE
AKOS000119181
AKOS025396849
MCULE-2848618742
PS-3644
NCGC00091322-01
NCGC00091322-02
NCGC00091322-03
NCGC00256574-01
NCGC00259052-01
BP-21454
SMR001252218
DB-022595
B0094
NS00010261
Benzotriazole, Vetec(TM) reagent grade, 98%
EN300-17964
D77352
AB00374479-06
AC-907/34124039
Q220672
W-100172
Z57127352
F2190-0645
InChI=1/C6H5N3/c1-2-4-6-5(3-1)7-9-8-6/h1-4H,(H,7,8,9
BTR
Microorganism:

Yes

IUPAC name2H-benzotriazole
SMILESC1=CC2=NNN=C2C=C1
InchiInChI=1S/C6H5N3/c1-2-4-6-5(3-1)7-9-8-6/h1-4H,(H,7,8,9)
FormulaC6H5N3
PubChem ID7220
Molweight119.12
LogP1
Atoms9
Bonds0
H-bond Acceptor2
H-bond Donor1
Chemical Classificationnitrogen compounds benzenoids heterocyclic compounds aromatic compounds triazoles
CHEBI-ID75331
Supernatural-IDSN0313470

mVOC Specific Details

Boiling Point
DegreeReference
204 °C peer reviewed
Volatilization
The Henry's Law constant for 1,2,3- benzotriazole is estimated as 3.2X10-7 atm-cu m/mole(SRC) derived from its vapor pressure, 0.04 mm Hg(1), and water solubility, 19,800 mg/l(1). This Henry's Law constant indicates that 1,2,3-benzotriazole is expected to be essentially nonvolatile from water surfaces(2). 1,2,3-Benzotriazole is not expected to volatilize from dry soil surfaces(SRC) based upon its vapor pressure(1). The pKa of benzotriazole is 8.37(3), indicating that this compound will exist in the cation form in the environment. Volatilization from dry or moist soil surfaces is not expected to be an important fate process because the cation is not expected to volatilize.
Literature: (1) Davis LN et al; Investigation of selected potential environmental contaminants: benzotriazoles. Washington, DC: USEPA-560/ 2-77-001 (1977) (2) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington, DC: Amer Chem Soc pp. 15-1 to 15-29 (1990) (3) Serjeant EP Dempsey B; Ionisation constants of organic acids in aqueous solution; IUPAC Chemical Data Series, no 23. NY, NY; Pergamon Press p. 159 (1979)
Soil Adsorption
The Koc of 1,2,3-benzotriazole is estimated as 145(SRC), using a log Kow of 1.44(1) and a regression-derived equation(2). According to a classification scheme(3), these estimated Koc values suggests that 1,2,3- benzotriazole is expected to have high mobility in soil. However, mobility of 1,2,3-benzotriazole will be affected by pH(2): the pKa of benzotriazole is 8.37(4), indicating that this compound will exist in the cation form in the environment and cations generally adsorb to organic carbon and clay more strongly than their neutral counterparts.
Literature: (1) Hansch C et al; Exploring QSAR. Hydrophobic, Electronic, and Steric Constants. ACS Prof Ref Book. Heller SR, consult. ed., Washington, DC: Amer Chem Soc p. 18 (1995) (2) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington, DC: Amer Chem Soc pp. 4-9 (1990) (3) Swann RL et al; Res Rev 85: 17-28 (1983) (4) Serjeant EP Dempsey B; Ionisation constants of organic acids in aqueous solution; IUPAC Chemical Data Series, no 23. NY, NY; Pergamon Press p. 159 (1979)
Vapor Pressure
PressureReference
4.0X01-2 mm Hg @ 20 deg CDavis LN et al; Investigation of selected potential environmental contaminants: benzotriazoles. USEPA-560/2-77-001. Washington, DC: US EPA (1977)
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Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
ProkaryotaBacillus Sp.n/aNABlom et al. 2011
ProkaryotaBurkholderia Andropogonisn/aNABlom et al. 2011
ProkaryotaBurkholderia Anthinan/aNABlom et al. 2011
ProkaryotaBurkholderia Caryophyllin/aNABlom et al. 2011
ProkaryotaBurkholderia Cepacian/aNABlom et al. 2011
ProkaryotaBurkholderia Fungorumn/aNABlom et al. 2011
ProkaryotaBurkholderia Glumaen/aNABlom et al. 2011
ProkaryotaBurkholderia Hospitan/aNABlom et al. 2011
ProkaryotaBurkholderia Latan/aNABlom et al. 2011
ProkaryotaBurkholderia Phenaziniumn/aNABlom et al. 2011
ProkaryotaBurkholderia Phenoliruptrixn/aNABlom et al. 2011
ProkaryotaBurkholderia Phytofirmansn/aNABlom et al. 2011
ProkaryotaBurkholderia Pyrrocinian/aNABlom et al. 2011
ProkaryotaBurkholderia Saccharin/aNABlom et al. 2011
ProkaryotaBurkholderia Terricolan/aNABlom et al. 2011
ProkaryotaBurkholderia Thailandensisn/aNABlom et al. 2011
ProkaryotaBurkholderia Xenovoransn/aNABlom et al. 2011
ProkaryotaChromobacterium Violaceumn/aNABlom et al. 2011
ProkaryotaPseudomonas Aeruginosan/aNABlom et al. 2011
ProkaryotaPseudomonas Fluorescensn/aNABlom et al. 2011
ProkaryotaPseudomonas Putidan/aNABlom et al. 2011
ProkaryotaSerratia Marcescensn/aNABlom et al. 2011
ProkaryotaSerratia Plymuthican/aNABlom et al. 2011
ProkaryotaSerratia Proteamaculansn/aNABlom et al. 2011
ProkaryotaStenotrophomonas Rhizophilan/aNABlom et al. 2011
ProkaryotaBacillus CereusRhizosphereBlom et al. 2011
ProkaryotaBurkholderia CepaciaRhizosphereBlom et al. 2011
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
ProkaryotaBacillus Sp.LB, MR-VP and AngleHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)no
ProkaryotaBurkholderia AndropogonisLBHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)no
ProkaryotaBurkholderia AnthinaMR-VP Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)no
ProkaryotaBurkholderia CaryophylliMR-VP Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)no
ProkaryotaBurkholderia CepaciaLB and MR-VPHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)no
ProkaryotaBurkholderia FungorumLB and AngleHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)no
ProkaryotaBurkholderia GlumaeLB and AngleHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)no
ProkaryotaBurkholderia HospitaMR-VP Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)no
ProkaryotaBurkholderia LataMR-VP Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)no
ProkaryotaBurkholderia LataLBHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)no
ProkaryotaBurkholderia PhenaziniumLBHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)no
ProkaryotaBurkholderia PhenoliruptrixLB and AngleHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)no
ProkaryotaBurkholderia PhytofirmansLBHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)no
ProkaryotaBurkholderia PyrrociniaMR-VP Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)no
ProkaryotaBurkholderia SacchariLBHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)no
ProkaryotaBurkholderia TerricolaLB and MSHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)no
ProkaryotaBurkholderia ThailandensisLB and MR-VP Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)no
ProkaryotaBurkholderia XenovoransLB, MR-VP and AngleHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)no
ProkaryotaChromobacterium ViolaceumLB, MR-VP and AngleHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)no
ProkaryotaPseudomonas AeruginosaMR-VP Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)no
ProkaryotaPseudomonas FluorescensLBHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)no
ProkaryotaPseudomonas PutidaMR-VP Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)no
ProkaryotaSerratia MarcescensLB, MR-VP and AngleHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)no
ProkaryotaSerratia PlymuthicaLB and MR-VP Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)no
ProkaryotaSerratia PlymuthicaLBHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)no
ProkaryotaSerratia ProteamaculansLBHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)no
ProkaryotaStenotrophomonas RhizophilaLBHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)no
ProkaryotaBacillus CereusLB, MR-VP and AngleHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)yes
ProkaryotaBurkholderia CepaciaLB and MR-VPHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)yes


[1,2,4]triazolo[4,3-a]pyrimidine

Compound Details

Synonymous names
[1,2,4]triazolo[4,3-a]pyrimidine
274-98-6
1,2,4-Triazolo[4,3-a]pyrimidine
1,2,4-Triazolo(4,3-a)pyrimidine
NSC404278
SCHEMBL1062021
DTXSID90323553
DOLWUAMIJZGVTC-UHFFFAOYSA-N
AKOS006279497
NSC-404278
Microorganism:

Yes

IUPAC name[1,2,4]triazolo[4,3-a]pyrimidine
SMILESC1=CN2C=NN=C2N=C1
InchiInChI=1S/C5H4N4/c1-2-6-5-8-7-4-9(5)3-1/h1-4H
FormulaC5H4N4
PubChem ID346171
Molweight120.11
LogP0.5
Atoms9
Bonds0
H-bond Acceptor3
H-bond Donor0
Chemical Classificationaromatic compounds pyrimidines nitrogen compounds triazoles
Supernatural-IDSN0071157

mVOC Specific Details


Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
EukaryotaSaccharomyces CerevisiaeNANAHarris et al. 2021
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
EukaryotaSaccharomyces Cerevisiaemalt extract brothHS-SPME with GC-MSno