4-[2-(propan-2-yl)-2H-1,2,3,4-tetrazol-5-yl]benzoic acid

• ChemBase ID: 123692
• Molecular Formular: C11H12N4O2
• Molecular Mass: 232.23858
• Monoisotopic Mass: 232.09602564
• SMILES: n1n(nnc1c1ccc(C(=O)O)cc1)C(C)C
• Canonical SMILES: OC(=O)c1ccc(cc1)c1nnn(n1)C(C)C
• InChI: InChI=1S/C11H12N4O2/c1-7(2)15-13-10(12-14-15)8-3-5-9(6-4-8)11(16)17/h3-7H,1-2H3,(H,16,17)
• InChIKey: SAULKPQZTVSKBW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162218045
• PubChem CID: 28643082

CALCULATED PROPERTIES

• Acid pKa: 3.694552
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.71545
• LogD (pH = 7.4): -0.82291216
• Log P: 2.5205846
• Molar Refractivity: 85.0598 cm^3
• Polarizability: 23.458332 Å^3
• Polar Surface Area: 80.9 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true