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

• ChemBase ID: 635293
• Molecular Formular: C16H14FN3O2
• Molecular Mass: 299.2996632
• Monoisotopic Mass: 299.10700492
• SMILES: n1(c(=O)[nH]nc1CCc1c(O)cccc1)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)n1c(CCc2ccccc2O)n[nH]c1=O
• InChI: InChI=1S/C16H14FN3O2/c17-12-6-8-13(9-7-12)20-15(18-19-16(20)22)10-5-11-3-1-2-4-14(11)21/h1-4,6-9,21H,5,10H2,(H,19,22)
• InChIKey: JXKVYHOVRSAHIG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.322308
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.4397602
• LogD (pH = 7.4): 3.4350014
• Log P: 3.4398212
• Molar Refractivity: 79.3601 cm^3
• Polarizability: 29.836077 Å^3
• Polar Surface Area: 64.93 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.17
• LOG S: -3.51
• Polar Surface Area: 70.91 Å^2
• Rotatable Bonds: 4