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

• ChemBase ID: 266411
• Molecular Formular: C12H12ClN3O2
• Molecular Mass: 265.69558
• Monoisotopic Mass: 265.06180432
• SMILES: n1(nc(nc1C(C)C)C(=O)O)c1c(Cl)cccc1
• Canonical SMILES: CC(c1nc(nn1c1ccccc1Cl)C(=O)O)C
• InChI: InChI=1S/C12H12ClN3O2/c1-7(2)11-14-10(12(17)18)15-16(11)9-6-4-3-5-8(9)13/h3-7H,1-2H3,(H,17,18)
• InChIKey: LVSSPVOKEFXJHF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12106503
• PubChem SID: 164322321
• PubChem CID: 43652323

CALCULATED PROPERTIES

• Acid pKa: 2.7713509
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.8756803
• LogD (pH = 7.4): -1.8617914E-4
• Log P: 3.553043
• Molar Refractivity: 68.9578 cm^3
• Polarizability: 26.233097 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.315

Product Information

• Purity: 95%