1-(propan-2-yl)-1H-1,2,3-benzotriazole-5-carbonitrile

• ChemBase ID: 308972
• Molecular Formular: C10H10N4
• Molecular Mass: 186.2132
• Monoisotopic Mass: 186.09054634
• SMILES: n1n(c2c(n1)cc(C#N)cc2)C(C)C
• Canonical SMILES: N#Cc1ccc2c(c1)nnn2C(C)C
• InChI: InChI=1S/C10H10N4/c1-7(2)14-10-4-3-8(6-11)5-9(10)12-13-14/h3-5,7H,1-2H3
• InChIKey: HDWQPSYFWYMOAQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(propan-2-yl)-1H-1,2,3-benzotriazole-5-carbonitrile
• IUPAC Traditional name: 1-isopropyl-1,2,3-benzotriazole-5-carbonitrile
• Synonyms: 1-isopropyl-1H-1,2,3-benzotriazole-5-carbonitrile

Database IDs

• CAS Number: 879558-15-3
• MDL Number: MFCD09031714

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.0544362
• LogD (pH = 7.4): 2.0544374
• Log P: 2.0544374
• Molar Refractivity: 64.1631 cm^3
• Polarizability: 21.050882 Å^3
• Polar Surface Area: 54.5 Å^2