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

• ChemBase ID: 272639
• Molecular Formular: C12H12ClN3O2
• Molecular Mass: 265.69558
• Monoisotopic Mass: 265.06180432
• SMILES: c1(nnn(c1CCC)c1cc(Cl)ccc1)C(=O)O
• Canonical SMILES: CCCc1c(nnn1c1cccc(c1)Cl)C(=O)O
• InChI: InChI=1S/C12H12ClN3O2/c1-2-4-10-11(12(17)18)14-15-16(10)9-6-3-5-8(13)7-9/h3,5-7H,2,4H2,1H3,(H,17,18)
• InChIKey: KRDXQAHRVXCDRX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD10006696
• PubChem SID: 164328549
• PubChem CID: 24278085

CALCULATED PROPERTIES

• Acid pKa: 2.8415694
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.88730234
• LogD (pH = 7.4): 0.0016319874
• Log P: 3.4923189
• Molar Refractivity: 68.7404 cm^3
• Polarizability: 26.219786 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 129 - 131°C
• Hydrophobicity(logP): 2.96

Product Information

• Purity: 95%