N-{2-[3-(ethylsulfanyl)-5-oxo-4,5-dihydro-1,2,4-triazin-6-yl]phenyl}-2-methanesulfonylacetamide

• ChemBase ID: 794152
• Molecular Formular: C14H16N4O4S2
• Molecular Mass: 368.43124
• Monoisotopic Mass: 368.06129701
• SMILES: c1(nnc([nH]c1=O)SCC)c1c(NC(=O)CS(=O)(=O)C)cccc1
• Canonical SMILES: CCSc1nnc(c(=O)[nH]1)c1ccccc1NC(=O)CS(=O)(=O)C
• InChI: InChI=1S/C14H16N4O4S2/c1-3-23-14-16-13(20)12(17-18-14)9-6-4-5-7-10(9)15-11(19)8-24(2,21)22/h4-7H,3,8H2,1-2H3,(H,15,19)(H,16,18,20)
• InChIKey: IIBRMBGUXDYKLR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[3-(ethylsulfanyl)-5-oxo-4,5-dihydro-1,2,4-triazin-6-yl]phenyl}-2-methanesulfonylacetamide
• IUPAC Traditional name: N-{2-[3-(ethylsulfanyl)-5-oxo-4H-1,2,4-triazin-6-yl]phenyl}-2-methanesulfonylacetamide
• Synonyms: N-{2-[3-(ethylthio)-5-oxo-4,5-dihydro-1,2,4-triazin-6-yl]phenyl}-2-(methylsulfonyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.883113
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.460901
• LogD (pH = 7.4): 0.35242763
• Log P: 0.46250108
• Molar Refractivity: 93.463 cm^3
• Polarizability: 35.551357 Å^3
• Polar Surface Area: 117.06 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -1.7
• LOG S: -2.8
• Polar Surface Area: 121.88 Å^2
• Rotatable Bonds: 6