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

• ChemBase ID: 279238
• Molecular Formular: C10H9N3O2
• Molecular Mass: 203.19736
• Monoisotopic Mass: 203.06947654
• SMILES: n1c([nH]c(n1)C)c1ccc(C(=O)O)cc1
• Canonical SMILES: OC(=O)c1ccc(cc1)c1nnc([nH]1)C
• InChI: InChI=1S/C10H9N3O2/c1-6-11-9(13-12-6)7-2-4-8(5-3-7)10(14)15/h2-5H,1H3,(H,14,15)(H,11,12,13)
• InChIKey: LBLKYLOSXMVJQJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD17251878
• PubChem SID: 164335148
• PubChem CID: 54595205

CALCULATED PROPERTIES

• Acid pKa: 3.9174197
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.9500382
• LogD (pH = 7.4): -2.536354
• Log P: 0.3515753
• Molar Refractivity: 66.0275 cm^3
• Polarizability: 20.635271 Å^3
• Polar Surface Area: 78.87 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 272 - 274°C
• Hydrophobicity(logP): 1.325

Product Information

• Purity: 95%