1H-Benzotriazole (CHEM015595)

Record Information
Version1.0
Creation Date2016-05-19 04:54:46 UTC
Update Date2026-08-23 11:36:28 UTC
Accession NumberCHEM015595
Identification
Common Name1H-Benzotriazole
ClassSmall Molecule
Description
The simplest member of the class of benzotriazoles that consists of a benzene nucleus fused to a 1H-1,2,3-triazole ring.
Contaminant Sources
  • HPV EPA Chemicals
  • STOFF IDENT Compounds
  • Suspected Compounds
  • Suspected Compounds - Waste Water
  • Suspected Compounds – Schymanski Project
  • ToxCast & Tox21 Chemicals
Contaminant Type
  • PMT
Chemical Structure
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1,2,-AminozophenyleneChEBI
1,2,3-Triaza-1H-indeneChEBI
2,3-DiazaindoleChEBI
AzimidobenzeneChEBI
AziminobenzeneChEBI
Benzene azimideChEBI
BenzisotriazoleChEBI
BTAChEBI
BenzotriazoleMeSH
Chemical FormulaC6H5N3
Average Molecular Mass119.124 g/mol
Monoisotopic Mass119.048 g/mol
CAS Registry Number95-14-7
IUPAC Name1H-1,2,3-benzotriazole
Traditional Namebenzotriazole
SMILESN1N=NC2=CC=CC=C12
InChI IdentifierInChI=1S/C6H5N3/c1-2-4-6-5(3-1)7-9-8-6/h1-4H,(H,7,8,9)
InChI KeyQRUDEWIWKLJBPS-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as benzotriazoles. These are organic compounds containing a benzene fused to a triazole ring (a five-membered ring with two carbon atoms and three nitrogen atoms).
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassBenzotriazoles
Sub ClassNot Available
Direct ParentBenzotriazoles
Alternative Parents
Substituents
  • Benzotriazole
  • Benzenoid
  • Heteroaromatic compound
  • 1,2,3-triazole
  • Triazole
  • Azole
  • Azacycle
  • Organic nitrogen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organonitrogen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External Descriptors
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility27.9 g/LALOGPS
logP1.19ALOGPS
logP1.3ChemAxon
logS-0.63ALOGPS
pKa (Strongest Acidic)8.63ChemAxon
pKa (Strongest Basic)0.58ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area41.57 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity34.06 m³·mol⁻¹ChemAxon
Polarizability11.42 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
StatusValueUnitSample LocationReference
External Links
DrugBank IDNot Available
HMDB IDHMDB0244873
FooDB IDNot Available
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkBenzotriazole
Chemspider ID6950
ChEBI ID75331
PubChem Compound ID7220
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. https://www.ncbi.nlm.nih.gov/pubmed/?term=23652707
2. https://www.ncbi.nlm.nih.gov/pubmed/?term=23923790
3. Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26.