2-(3-methylphenyl)-2H-1,2,3-triazole-4-carboxylic acid

• ChemBase ID: 266816
• Molecular Formular: C10H9N3O2
• Molecular Mass: 203.19736
• Monoisotopic Mass: 203.06947654
• SMILES: n1(nc(cn1)C(=O)O)c1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)n1ncc(n1)C(=O)O
• InChI: InChI=1S/C10H9N3O2/c1-7-3-2-4-8(5-7)13-11-6-9(12-13)10(14)15/h2-6H,1H3,(H,14,15)
• InChIKey: CZBUFPQZUPLZHK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-methylphenyl)-2H-1,2,3-triazole-4-carboxylic acid
• IUPAC Traditional name: 2-(3-methylphenyl)-1,2,3-triazole-4-carboxylic acid
• Synonyms: 2-(3-methylphenyl)-2H-1,2,3-triazole-4-carboxylic acid

Database IDs

• MDL Number: MFCD11169389
• PubChem SID: 164322726
• PubChem CID: 28774997

CALCULATED PROPERTIES

• Acid pKa: 3.012106
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.87713546
• LogD (pH = 7.4): -2.0179517
• Log P: 1.5852
• Molar Refractivity: 65.593 cm^3
• Polarizability: 20.632587 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 131 - 133°C
• Hydrophobicity(logP): 2.849

Product Information

• Purity: 95%