2-chloro-3-{2-chloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl]-4-fluorophenyl}propanoic acid

• ChemBase ID: 798678
• Molecular Formular: C13H10Cl2F3N3O3
• Molecular Mass: 384.1380096
• Monoisotopic Mass: 383.00513122
• SMILES: C(=O)(C(Cc1c(cc(c(c1)n1nc(n(c1=O)C(F)F)C)F)Cl)Cl)O
• Canonical SMILES: OC(=O)C(Cc1cc(c(cc1Cl)F)n1nc(n(c1=O)C(F)F)C)Cl
• InChI: InChI=1S/C13H10Cl2F3N3O3/c1-5-19-21(13(24)20(5)12(17)18)10-3-6(2-8(15)11(22)23)7(14)4-9(10)16/h3-4,8,12H,2H2,1H3,(H,22,23)
• InChIKey: YHKBGVDUSSWOAB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-3-{2-chloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl]-4-fluorophenyl}propanoic acid
• IUPAC Traditional name: carfentrazone
• Synonyms: 2-chloro-3-(2-chloro-5-(4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl)-4-fluorophenyl)propanoic acid

Database IDs

• CAS Number: 128621-72-7

CALCULATED PROPERTIES

• Acid pKa: 3.198053
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.5056782
• LogD (pH = 7.4): 0.3390151
• Log P: 3.7847998
• Molar Refractivity: 78.2185 cm^3
• Polarizability: 29.554735 Å^3
• Polar Surface Area: 73.21 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%