2-(4-fluorophenyl)-2-hydroxy-N-{2-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]ethyl}acetamide

• ChemBase ID: 369964
• Molecular Formular: C13H15FN4O2S
• Molecular Mass: 310.3472032
• Monoisotopic Mass: 310.08997496
• SMILES: n1(c(nnc1)SCCNC(=O)C(c1ccc(cc1)F)O)C
• Canonical SMILES: OC(c1ccc(cc1)F)C(=O)NCCSc1nncn1C
• InChI: InChI=1S/C13H15FN4O2S/c1-18-8-16-17-13(18)21-7-6-15-12(20)11(19)9-2-4-10(14)5-3-9/h2-5,8,11,19H,6-7H2,1H3,(H,15,20)
• InChIKey: SXSJOWNSQVAPDY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-fluorophenyl)-2-hydroxy-N-{2-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]ethyl}acetamide
• IUPAC Traditional name: 2-(4-fluorophenyl)-2-hydroxy-N-{2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl}acetamide
• Synonyms: 2-(4-fluorophenyl)-2-hydroxy-N-{2-[(4-methyl-4H-1,2,4-triazol-3-yl)thio]ethyl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.407998
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.45439306
• LogD (pH = 7.4): 0.45452207
• Log P: 0.454528
• Molar Refractivity: 80.2312 cm^3
• Polarizability: 29.642675 Å^3
• Polar Surface Area: 80.04 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.95
• LOG S: -2.27
• Polar Surface Area: 80.04 Å^2
• Rotatable Bonds: 6