2-[1-(4-chlorophenyl)-5-(3,3,3-trifluoropropyl)-1H-1,2,4-triazol-3-yl]acetamide

• ChemBase ID: 698666
• Molecular Formular: C13H12ClF3N4O
• Molecular Mass: 332.7087896
• Monoisotopic Mass: 332.06517336
• SMILES: n1(c(nc(n1)CC(=O)N)CCC(F)(F)F)c1ccc(cc1)Cl
• Canonical SMILES: NC(=O)Cc1nn(c(n1)CCC(F)(F)F)c1ccc(cc1)Cl
• InChI: InChI=1S/C13H12ClF3N4O/c14-8-1-3-9(4-2-8)21-12(5-6-13(15,16)17)19-11(20-21)7-10(18)22/h1-4H,5-7H2,(H2,18,22)
• InChIKey: SLYNQCRTEQVRAQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-(4-chlorophenyl)-5-(3,3,3-trifluoropropyl)-1H-1,2,4-triazol-3-yl]acetamide
• IUPAC Traditional name: 2-[1-(4-chlorophenyl)-5-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-yl]acetamide
• Synonyms: 2-[1-(4-chlorophenyl)-5-(3,3,3-trifluoropropyl)-1H-1,2,4-triazol-3-yl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.63251
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.8147628
• LogD (pH = 7.4): 2.8148415
• Log P: 2.8148427
• Molar Refractivity: 75.6412 cm^3
• Polarizability: 28.15069 Å^3
• Polar Surface Area: 73.8 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.3
• LOG S: -3.59
• Polar Surface Area: 73.8 Å^2
• Rotatable Bonds: 6