5-(3-methylphenyl)-4H-1,2,4-triazole-3-carboxylic acid

• ChemBase ID: 803241
• Molecular Formular: C10H9N3O2
• Molecular Mass: 203.19736
• Monoisotopic Mass: 203.06947654
• SMILES: n1nc([nH]c1c1cc(ccc1)C)C(=O)O
• Canonical SMILES: Cc1cccc(c1)c1nnc([nH]1)C(=O)O
• InChI: InChI=1S/C10H9N3O2/c1-6-3-2-4-7(5-6)8-11-9(10(14)15)13-12-8/h2-5H,1H3,(H,14,15)(H,11,12,13)
• InChIKey: HSAJDNNMKVQGLK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(3-methylphenyl)-4H-1,2,4-triazole-3-carboxylic acid
• IUPAC Traditional name: 5-(3-methylphenyl)-4H-1,2,4-triazole-3-carboxylic acid
• Synonyms: 5-(3-METHYLPHENYL)-4H-1,2,4-TRIAZOLE-3-CARBOXYLIC ACID

CALCULATED PROPERTIES

• Acid pKa: 3.1071253
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.8759441
• LogD (pH = 7.4): -1.7146801
• Log P: 1.4676436
• Molar Refractivity: 66.1052 cm^3
• Polarizability: 20.655224 Å^3
• Polar Surface Area: 78.87 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%