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

• ChemBase ID: 266644
• Molecular Formular: C12H10ClN3O2
• Molecular Mass: 263.6797
• Monoisotopic Mass: 263.04615426
• SMILES: n1(nc(nc1C1CC1)C(=O)O)c1c(Cl)cccc1
• Canonical SMILES: Clc1ccccc1n1nc(nc1C1CC1)C(=O)O
• InChI: InChI=1S/C12H10ClN3O2/c13-8-3-1-2-4-9(8)16-11(7-5-6-7)14-10(15-16)12(17)18/h1-4,7H,5-6H2,(H,17,18)
• InChIKey: JJRBRDQMNYQRHA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12106504
• PubChem SID: 164322554
• PubChem CID: 43652324

CALCULATED PROPERTIES

• Acid pKa: 2.770574
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.40498218
• LogD (pH = 7.4): -0.4706456
• Log P: 3.0826087
• Molar Refractivity: 67.1556 cm^3
• Polarizability: 25.519045 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 162 - 164°C
• Hydrophobicity(logP): 2.831

Product Information

• Purity: 95%