3-{[4-(3-chloro-4-fluorophenyl)-1H-1,2,3-triazol-1-yl]methyl}-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase ID: 403470
• Molecular Formular: C11H8ClFN6O
• Molecular Mass: 294.6722232
• Monoisotopic Mass: 294.04321481
• SMILES: n1nc(cn1Cc1[nH]c(=O)[nH]n1)c1cc(c(cc1)F)Cl
• Canonical SMILES: Fc1ccc(cc1Cl)c1nnn(c1)Cc1n[nH]c(=O)[nH]1
• InChI: InChI=1S/C11H8ClFN6O/c12-7-3-6(1-2-8(7)13)9-4-19(18-15-9)5-10-14-11(20)17-16-10/h1-4H,5H2,(H2,14,16,17,20)
• InChIKey: SXLQNMFQRCUOPL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[4-(3-chloro-4-fluorophenyl)-1H-1,2,3-triazol-1-yl]methyl}-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC Traditional name: 5-{[4-(3-chloro-4-fluorophenyl)-1,2,3-triazol-1-yl]methyl}-2,4-dihydro-1,2,4-triazol-3-one
• Synonyms: 5-{[4-(3-chloro-4-fluorophenyl)-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: 4
• H Donor: 2
• LogD (pH = 5.5): 1.9398333
• LogD (pH = 7.4): 1.8269162
• Log P: 1.941523
• Molar Refractivity: 79.7103 cm^3
• Polarizability: 26.772825 Å^3
• Polar Surface Area: 84.2 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.36
• LOG S: -1.66
• Polar Surface Area: 92.25 Å^2
• Rotatable Bonds: 3