4,4,4-trifluoro-N-[(3-phenyl-1H-1,2,4-triazol-5-yl)methyl]butanamide

• ChemBase ID: 502492
• Molecular Formular: C13H13F3N4O
• Molecular Mass: 298.2637296
• Monoisotopic Mass: 298.10414572
• SMILES: n1c(n[nH]c1CNC(=O)CCC(F)(F)F)c1ccccc1
• Canonical SMILES: O=C(CCC(F)(F)F)NCc1[nH]nc(n1)c1ccccc1
• InChI: InChI=1S/C13H13F3N4O/c14-13(15,16)7-6-11(21)17-8-10-18-12(20-19-10)9-4-2-1-3-5-9/h1-5H,6-8H2,(H,17,21)(H,18,19,20)
• InChIKey: AJRRXHAKZKOTTQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,4,4-trifluoro-N-[(3-phenyl-1H-1,2,4-triazol-5-yl)methyl]butanamide
• IUPAC Traditional name: 4,4,4-trifluoro-N-[(5-phenyl-2H-1,2,4-triazol-3-yl)methyl]butanamide
• Synonyms: 4,4,4-trifluoro-N-[(3-phenyl-1H-1,2,4-triazol-5-yl)methyl]butanamide

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 8.050603
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.3329449
• LogD (pH = 7.4): 2.2492428
• Log P: 2.3341393
• Molar Refractivity: 81.586 cm^3
• Polarizability: 26.263475 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 6
• H Acceptors: 3
• H Donor: 2
• Log P: 1.77
• LOG S: -2.89