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

• ChemBase ID: 803235
• Molecular Formular: C10H9N3O3
• Molecular Mass: 219.19676
• Monoisotopic Mass: 219.06439116
• SMILES: n1nc([nH]c1c1ccc(cc1)OC)C(=O)O
• Canonical SMILES: COc1ccc(cc1)c1nnc([nH]1)C(=O)O
• InChI: InChI=1S/C10H9N3O3/c1-16-7-4-2-6(3-5-7)8-11-9(10(14)15)13-12-8/h2-5H,1H3,(H,14,15)(H,11,12,13)
• InChIKey: PVETTXMDNXLNSV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

• Acid pKa: 3.1100414
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.5496505
• LogD (pH = 7.4): -2.413456
• Log P: 0.7965509
• Molar Refractivity: 67.5272 cm^3
• Polarizability: 21.438213 Å^3
• Polar Surface Area: 88.1 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%