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

• ChemBase ID: 803951
• Molecular Formular: C8H5N5
• Molecular Mass: 171.1588
• Monoisotopic Mass: 171.05449519
• SMILES: c1(c(cccc1)n1nnnc1)C#N
• Canonical SMILES: N#Cc1ccccc1n1cnnn1
• InChI: InChI=1S/C8H5N5/c9-5-7-3-1-2-4-8(7)13-6-10-11-12-13/h1-4,6H
• InChIKey: DPNMYFLWCVGHAG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 449758-25-2

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.8667663
• LogD (pH = 7.4): 0.86676633
• Log P: 0.86676633
• Molar Refractivity: 48.7145 cm^3
• Polarizability: 17.498901 Å^3
• Polar Surface Area: 67.39 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%