N-[2-(5-{[(3-chlorophenyl)methyl]sulfanyl}-4-methyl-4H-1,2,4-triazol-3-yl)ethyl]-4-fluorobenzamide

• ChemBase ID: 353416
• Molecular Formular: C19H18ClFN4OS
• Molecular Mass: 404.8888232
• Monoisotopic Mass: 404.08738812
• SMILES: n1(c(nnc1CCNC(=O)c1ccc(cc1)F)SCc1cc(Cl)ccc1)C
• Canonical SMILES: Fc1ccc(cc1)C(=O)NCCc1nnc(n1C)SCc1cccc(c1)Cl
• InChI: InChI=1S/C19H18ClFN4OS/c1-25-17(9-10-22-18(26)14-5-7-16(21)8-6-14)23-24-19(25)27-12-13-3-2-4-15(20)11-13/h2-8,11H,9-10,12H2,1H3,(H,22,26)
• InChIKey: OJFRFJDCWIYUOM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(5-{[(3-chlorophenyl)methyl]sulfanyl}-4-methyl-4H-1,2,4-triazol-3-yl)ethyl]-4-fluorobenzamide
• IUPAC Traditional name: N-[2-(5-{[(3-chlorophenyl)methyl]sulfanyl}-4-methyl-1,2,4-triazol-3-yl)ethyl]-4-fluorobenzamide
• Synonyms: N-(2-{5-[(3-chlorobenzyl)thio]-4-methyl-4H-1,2,4-triazol-3-yl}ethyl)-4-fluorobenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.761333
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.9068232
• LogD (pH = 7.4): 3.906877
• Log P: 3.9068778
• Molar Refractivity: 108.655 cm^3
• Polarizability: 40.208324 Å^3
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.52
• LOG S: -7.43
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 7