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

• ChemBase ID: 838559
• Molecular Formular: C14H13N7O2S
• Molecular Mass: 343.36372
• Monoisotopic Mass: 343.08514369
• SMILES: c1(nnc([nH]c1=O)SCC)c1c(NC(=O)c2ncn[nH]2)cccc1
• Canonical SMILES: CCSc1nnc(c(=O)[nH]1)c1ccccc1NC(=O)c1ncn[nH]1
• InChI: InChI=1S/C14H13N7O2S/c1-2-24-14-18-12(22)10(19-21-14)8-5-3-4-6-9(8)17-13(23)11-15-7-16-20-11/h3-7H,2H2,1H3,(H,17,23)(H,15,16,20)(H,18,21,22)
• InChIKey: ZWEMQGMMGSCESZ-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}-1H-1,2,4-triazole-5-carboxamide
• IUPAC Traditional name: N-{2-[3-(ethylsulfanyl)-5-oxo-4H-1,2,4-triazin-6-yl]phenyl}-2H-1,2,4-triazole-3-carboxamide
• Synonyms: N-{2-[3-(ethylthio)-5-oxo-4,5-dihydro-1,2,4-triazin-6-yl]phenyl}-1H-1,2,4-triazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 5.8731003
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 1.3057141
• LogD (pH = 7.4): 0.07561267
• Log P: 1.4549599
• Molar Refractivity: 92.7473 cm^3
• Polarizability: 33.18675 Å^3
• Polar Surface Area: 124.49 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: -0.49
• LOG S: -2.6
• Polar Surface Area: 129.31 Å^2
• Rotatable Bonds: 5