3-(2H-1,2,3,4-tetrazol-5-yl)benzonitrile

• ChemBase ID: 810277
• Molecular Formular: C8H5N5
• Molecular Mass: 171.1588
• Monoisotopic Mass: 171.05449519
• SMILES: c1(cc(ccc1)c1n[nH]nn1)C#N
• Canonical SMILES: N#Cc1cccc(c1)c1n[nH]nn1
• InChI: InChI=1S/C8H5N5/c9-5-6-2-1-3-7(4-6)8-10-12-13-11-8/h1-4H,(H,10,11,12,13)
• InChIKey: RFUUHOIIHXKYOQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2H-1,2,3,4-tetrazol-5-yl)benzonitrile
• IUPAC Traditional name: 3-(2H-1,2,3,4-tetrazol-5-yl)benzonitrile
• Synonyms: 3-(2H-TETRAZOL-5-YL)BENZONITRILE

Database IDs

• CAS Number: 50907-33-0

CALCULATED PROPERTIES

• Acid pKa: 7.4342055
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.8013473
• LogD (pH = 7.4): 1.5331086
• Log P: 1.8062294
• Molar Refractivity: 59.1418 cm^3
• Polarizability: 17.493902 Å^3
• Polar Surface Area: 78.25 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%