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

• ChemBase ID: 265612
• Molecular Formular: C10H8ClN3O2
• Molecular Mass: 237.64242
• Monoisotopic Mass: 237.03050419
• SMILES: c1(nn(c(n1)C)c1c(Cl)cccc1)C(=O)O
• Canonical SMILES: Clc1ccccc1n1nc(nc1C)C(=O)O
• InChI: InChI=1S/C10H8ClN3O2/c1-6-12-9(10(15)16)13-14(6)8-5-3-2-4-7(8)11/h2-5H,1H3,(H,15,16)
• InChIKey: WJNAOSHNSBEKEB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-chlorophenyl)-5-methyl-1H-1,2,4-triazole-3-carboxylic acid
• IUPAC Traditional name: 1-(2-chlorophenyl)-5-methyl-1,2,4-triazole-3-carboxylic acid
• Synonyms: 1-(2-chlorophenyl)-5-methyl-1H-1,2,4-triazole-3-carboxylic acid

Database IDs

• MDL Number: MFCD12106434
• PubChem SID: 164321522
• PubChem CID: 13648462

CALCULATED PROPERTIES

• Acid pKa: 2.7759256
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.30870476
• LogD (pH = 7.4): -1.1856986
• Log P: 2.3674116
• Molar Refractivity: 59.7564 cm^3
• Polarizability: 22.575426 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 189 - 191°C
• Hydrophobicity(logP): 2.387

Product Information

• Purity: 95%