1-methyl-1H-1,2,3-benzotriazole-5-carbonitrile

• ChemBase ID: 308937
• Molecular Formular: C8H6N4
• Molecular Mass: 158.16004
• Monoisotopic Mass: 158.05924621
• SMILES: n1nc2c(n1C)ccc(C#N)c2
• Canonical SMILES: N#Cc1ccc2c(c1)nnn2C
• InChI: InChI=1S/C8H6N4/c1-12-8-3-2-6(5-9)4-7(8)10-11-12/h2-4H,1H3
• InChIKey: ROIYELGCEZSLTK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-1H-1,2,3-benzotriazole-5-carbonitrile
• IUPAC Traditional name: 1-methyl-1,2,3-benzotriazole-5-carbonitrile
• Synonyms: 1-methyl-1H-1,2,3-benzotriazole-5-carbonitrile

Database IDs

• CAS Number: 1065100-55-1
• MDL Number: MFCD11054186

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.2810531
• LogD (pH = 7.4): 1.2810544
• Log P: 1.2810544
• Molar Refractivity: 54.9957 cm^3
• Polarizability: 17.362411 Å^3
• Polar Surface Area: 54.5 Å^2