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

• ChemBase ID: 587678
• Molecular Formular: C14H12N6O2S2
• Molecular Mass: 360.41408
• Monoisotopic Mass: 360.04631565
• SMILES: c1(nnc([nH]c1=O)SCC)c1c(NC(=O)c2nnsc2)cccc1
• Canonical SMILES: CCSc1nnc(c(=O)[nH]1)c1ccccc1NC(=O)c1csnn1
• InChI: InChI=1S/C14H12N6O2S2/c1-2-23-14-16-13(22)11(18-19-14)8-5-3-4-6-9(8)15-12(21)10-7-24-20-17-10/h3-7H,2H2,1H3,(H,15,21)(H,16,19,22)
• InChIKey: FAAIJRJDWYKAAM-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}-1,2,3-thiadiazole-4-carboxamide
• IUPAC Traditional name: N-{2-[3-(ethylsulfanyl)-5-oxo-4H-1,2,4-triazin-6-yl]phenyl}-1,2,3-thiadiazole-4-carboxamide
• Synonyms: N-{2-[3-(ethylthio)-5-oxo-4,5-dihydro-1,2,4-triazin-6-yl]phenyl}-1,2,3-thiadiazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 108.7 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 7.9011283
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 2.4328125
• LogD (pH = 7.4): 2.3302853
• Log P: 2.4343386
• Molar Refractivity: 94.3346 cm^3
• Polarizability: 34.22119 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 113.52 Å^2
• Rotatable Bonds: 5
• H Acceptors: 6
• H Donor: 2
• Log P: -0.74
• LOG S: -2.51