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

• ChemBase ID: 250270
• Molecular Formular: C8H7N5O
• Molecular Mass: 189.17408
• Monoisotopic Mass: 189.06505987
• SMILES: c1(nn[nH]n1)c1ccc(C(=O)N)cc1
• Canonical SMILES: NC(=O)c1ccc(cc1)c1n[nH]nn1
• InChI: InChI=1S/C8H7N5O/c9-7(14)5-1-3-6(4-2-5)8-10-12-13-11-8/h1-4H,(H2,9,14)(H,10,11,12,13)
• InChIKey: YJKFNKRQUHQHEC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2H-1,2,3,4-tetrazol-5-yl)benzamide
• IUPAC Traditional name: 4-(2H-1,2,3,4-tetrazol-5-yl)benzamide
• Synonyms: 4-(2H-tetrazol-5-yl)benzamide

Database IDs

• MDL Number: MFCD04035672
• PubChem SID: 164306180
• PubChem CID: 7016174

CALCULATED PROPERTIES

• Acid pKa: 7.40801
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.725105
• LogD (pH = 7.4): 0.4450719
• Log P: 0.7302888
• Molar Refractivity: 62.4986 cm^3
• Polarizability: 18.527218 Å^3
• Polar Surface Area: 97.55 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 258 - 260°C
• Hydrophobicity(logP): 0.158

Product Information

• Purity: 95%