3-{[4-(2,3-difluoro-6-methoxyphenyl)-1H-1,2,3-triazol-1-yl]methyl}-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase ID: 414541
• Molecular Formular: C12H10F2N6O2
• Molecular Mass: 308.2436064
• Monoisotopic Mass: 308.08333003
• SMILES: c1(nnn(c1)Cc1[nH]c(=O)[nH]n1)c1c(c(ccc1OC)F)F
• Canonical SMILES: COc1ccc(c(c1c1nnn(c1)Cc1n[nH]c(=O)[nH]1)F)F
• InChI: InChI=1S/C12H10F2N6O2/c1-22-8-3-2-6(13)11(14)10(8)7-4-20(19-16-7)5-9-15-12(21)18-17-9/h2-4H,5H2,1H3,(H2,15,17,18,21)
• InChIKey: VVCBWKVPWIGPIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[4-(2,3-difluoro-6-methoxyphenyl)-1H-1,2,3-triazol-1-yl]methyl}-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC Traditional name: 5-{[4-(2,3-difluoro-6-methoxyphenyl)-1,2,3-triazol-1-yl]methyl}-2,4-dihydro-1,2,4-triazol-3-one
• Synonyms: 5-{[4-(2,3-difluoro-6-methoxyphenyl)-1H-1,2,3-triazol-1-yl]methyl}-2,4-dihydro-3H-1,2,4-triazol-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.875272
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.3208195
• LogD (pH = 7.4): 1.2079022
• Log P: 1.3225089
• Molar Refractivity: 81.5851 cm^3
• Polarizability: 27.156841 Å^3
• Polar Surface Area: 93.43 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.02
• LOG S: -2.74
• Polar Surface Area: 101.48 Å^2
• Rotatable Bonds: 4