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

• ChemBase ID: 266554
• Molecular Formular: C12H12ClN3O2
• Molecular Mass: 265.69558
• Monoisotopic Mass: 265.06180432
• SMILES: c1(nn(c(n1)CCC)c1c(Cl)cccc1)C(=O)O
• Canonical SMILES: CCCc1nc(nn1c1ccccc1Cl)C(=O)O
• InChI: InChI=1S/C12H12ClN3O2/c1-2-5-10-14-11(12(17)18)15-16(10)9-7-4-3-6-8(9)13/h3-4,6-7H,2,5H2,1H3,(H,17,18)
• InChIKey: NSTZAOSCRNFQPX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12106502
• PubChem SID: 164322464
• PubChem CID: 43652322

CALCULATED PROPERTIES

• Acid pKa: 2.7729886
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.7597653
• LogD (pH = 7.4): -0.116560146
• Log P: 3.4366207
• Molar Refractivity: 68.9843 cm^3
• Polarizability: 26.233341 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 142 - 144°C
• Hydrophobicity(logP): 3.445

Product Information

• Purity: 95%