4-(2,4-difluorophenyl)-3-[2-(phenylamino)ethyl]-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase ID: 789192
• Molecular Formular: C16H14F2N4O
• Molecular Mass: 316.3053664
• Monoisotopic Mass: 316.11356753
• SMILES: n1(c(=O)[nH]nc1CCNc1ccccc1)c1c(cc(cc1)F)F
• Canonical SMILES: Fc1ccc(c(c1)F)n1c(CCNc2ccccc2)n[nH]c1=O
• InChI: InChI=1S/C16H14F2N4O/c17-11-6-7-14(13(18)10-11)22-15(20-21-16(22)23)8-9-19-12-4-2-1-3-5-12/h1-7,10,19H,8-9H2,(H,21,23)
• InChIKey: GLMIPTLTPCYUFS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2,4-difluorophenyl)-3-[2-(phenylamino)ethyl]-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC Traditional name: 4-(2,4-difluorophenyl)-5-[2-(phenylamino)ethyl]-2H-1,2,4-triazol-3-one
• Synonyms: 5-(2-anilinoethyl)-4-(2,4-difluorophenyl)-2,4-dihydro-3H-1,2,4-triazol-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.317819
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.9059834
• LogD (pH = 7.4): 2.9855325
• Log P: 2.9915457
• Molar Refractivity: 82.6648 cm^3
• Polarizability: 30.162111 Å^3
• Polar Surface Area: 56.73 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 3.18
• LOG S: -4.22
• Polar Surface Area: 62.71 Å^2
• Rotatable Bonds: 5