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

• ChemBase ID: 247848
• Molecular Formular: C10H9N3O2
• Molecular Mass: 203.19736
• Monoisotopic Mass: 203.06947654
• SMILES: n1c(nn(c1)C)c1ccc(C(=O)O)cc1
• Canonical SMILES: Cn1cnc(n1)c1ccc(cc1)C(=O)O
• InChI: InChI=1S/C10H9N3O2/c1-13-6-11-9(12-13)7-2-4-8(5-3-7)10(14)15/h2-6H,1H3,(H,14,15)
• InChIKey: HBJHBZNXCOTWIO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164303758
• PubChem CID: 71758324

CALCULATED PROPERTIES

• Acid pKa: 3.7564783
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.1764206
• LogD (pH = 7.4): -1.7457268
• Log P: 1.5707355
• Molar Refractivity: 76.8028 cm^3
• Polarizability: 20.63045 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 274 - 276°C
• Hydrophobicity(logP): 1.165

Product Information

• Purity: 95%