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

• ChemBase ID: 283196
• Molecular Formular: C10H9N3O2
• Molecular Mass: 203.19736
• Monoisotopic Mass: 203.06947654
• SMILES: n1(ncnc1)c1c(cc(C(=O)O)cc1)C
• Canonical SMILES: Cc1cc(ccc1n1cncn1)C(=O)O
• InChI: InChI=1S/C10H9N3O2/c1-7-4-8(10(14)15)2-3-9(7)13-6-11-5-12-13/h2-6H,1H3,(H,14,15)
• InChIKey: YUXYIVAMDIVYBL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16840940
• PubChem SID: 180668727
• PubChem CID: 54595665

CALCULATED PROPERTIES

• Acid pKa: 4.559982
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.5564486
• LogD (pH = 7.4): -1.2171421
• Log P: 1.543549
• Molar Refractivity: 55.8912 cm^3
• Polarizability: 20.62691 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 242 - 244°C
• Hydrophobicity(logP): 1.522

Product Information

• Purity: 95%