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

• ChemBase ID: 796707
• Molecular Formular: C10H9N3O3
• Molecular Mass: 219.19676
• Monoisotopic Mass: 219.06439116
• SMILES: n1(nc(nc1)C(=O)O)c1cc(ccc1)OC
• Canonical SMILES: COc1cccc(c1)n1cnc(n1)C(=O)O
• InChI: InChI=1S/C10H9N3O3/c1-16-8-4-2-3-7(5-8)13-6-11-9(12-13)10(14)15/h2-6H,1H3,(H,14,15)
• InChIKey: GTSWEBBMCYNBCL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1245643-26-8

CALCULATED PROPERTIES

• Acid pKa: 2.7654293
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.3108647
• LogD (pH = 7.4): -2.1842194
• Log P: 1.369273
• Molar Refractivity: 56.9741 cm^3
• Polarizability: 21.430716 Å^3
• Polar Surface Area: 77.24 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%