3-(2-methyl-2H-1,2,3,4-tetrazol-5-yl)benzoic acid

• ChemBase ID: 122517
• Molecular Formular: C9H8N4O2
• Molecular Mass: 204.18542
• Monoisotopic Mass: 204.06472552
• SMILES: c1(nn(nn1)C)c1cc(C(=O)O)ccc1
• Canonical SMILES: Cn1nnc(n1)c1cccc(c1)C(=O)O
• InChI: InChI=1S/C9H8N4O2/c1-13-11-8(10-12-13)6-3-2-4-7(5-6)9(14)15/h2-5H,1H3,(H,14,15)
• InChIKey: IYTXLPWAGDQGMZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162216870
• PubChem CID: 16394981

CALCULATED PROPERTIES

• Acid pKa: 3.895175
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.14928451
• LogD (pH = 7.4): -1.4845597
• Log P: 1.7603059
• Molar Refractivity: 75.8924 cm^3
• Polarizability: 19.795591 Å^3
• Polar Surface Area: 80.9 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true