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

• ChemBase ID: 813131
• Molecular Formular: C8H7N5O
• Molecular Mass: 189.17408
• Monoisotopic Mass: 189.06505987
• SMILES: c1(c(cccc1)n1nnnc1)C(=O)N
• Canonical SMILES: NC(=O)c1ccccc1n1cnnn1
• InChI: InChI=1S/C8H7N5O/c9-8(14)6-3-1-2-4-7(6)13-5-10-11-12-13/h1-5H,(H2,9,14)
• InChIKey: PFZBNUJWWHCHJX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 449758-24-1

CALCULATED PROPERTIES

• Acid pKa: 14.480381
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.13868985
• LogD (pH = 7.4): -0.13868952
• Log P: -0.13868955
• Molar Refractivity: 52.0713 cm^3
• Polarizability: 18.531208 Å^3
• Polar Surface Area: 86.69 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%