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1H-Benzotriazole

CAT: 1489-B9050Size: 100 gDry Ice: NoHazardous: No
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CAS Number
95-14-7

Chemical Information

1H-Benzotriazole

Benzotriazole is the simplest member of the class of benzotriazoles that consists of a benzene nucleus fused to a 1H-1,2,3-triazole ring. It has a role as a xenobiotic and an environmental contaminant.

CAS Number95-14-7
PubChem CID7220
IUPAC Name2H-benzotriazole
Molecular FormulaC6H5N3
Molecular Weight119.12
XLogP1
Topological Polar Surface Area41.6
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count2
Rotatable Bond Count0
Heavy Atom Count9
Formal Charge0
Complexity92
SMILES
C1=CC2=NNN=C2C=C1
InChI
InChI=1S/C6H5N3/c1-2-4-6-5(3-1)7-9-8-6/h1-4H,(H,7,8,9)
InChIKey
QRUDEWIWKLJBPS-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 1H-Benzotriazole
CAS: 95-14-7
CID: 7220
Formula: C6H5N3
MW: 119.12
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight119.12
XLogP31
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count2
Rotatable Bond Count0
Exact Mass119.048347172
Monoisotopic Mass119.048347172
Topological Polar Surface Area41.6 Ų
Heavy Atom Count9
Formal Charge0
Complexity92.5
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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