4-(4-ethylphenyl)-3-(3,3,3-trifluoropropyl)-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase ID: 501138
• Molecular Formular: C13H14F3N3O
• Molecular Mass: 285.2649696
• Monoisotopic Mass: 285.10889674
• SMILES: n1(c(=O)[nH]nc1CCC(F)(F)F)c1ccc(cc1)CC
• Canonical SMILES: CCc1ccc(cc1)n1c(CCC(F)(F)F)n[nH]c1=O
• InChI: InChI=1S/C13H14F3N3O/c1-2-9-3-5-10(6-4-9)19-11(17-18-12(19)20)7-8-13(14,15)16/h3-6H,2,7-8H2,1H3,(H,18,20)
• InChIKey: KPDBMCYKFHFICA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-ethylphenyl)-3-(3,3,3-trifluoropropyl)-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC Traditional name: 4-(4-ethylphenyl)-5-(3,3,3-trifluoropropyl)-2H-1,2,4-triazol-3-one
• Synonyms: 4-(4-ethylphenyl)-5-(3,3,3-trifluoropropyl)-2,4-dihydro-3H-1,2,4-triazol-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.35147
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.6149757
• LogD (pH = 7.4): 3.6105678
• Log P: 3.6150322
• Molar Refractivity: 67.4933 cm^3
• Polarizability: 24.821793 Å^3
• Polar Surface Area: 44.7 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.15
• LOG S: -3.12
• Polar Surface Area: 50.68 Å^2
• Rotatable Bonds: 4