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

• ChemBase编号: 838559
• 分子式: C14H13N7O2S
• 平均质量: 343.36372
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: N-{2-[3-(ethylsulfanyl)-5-oxo-4,5-dihydro-1,2,4-triazin-6-yl]phenyl}-1H-1,2,4-triazole-5-carboxamide
• IUPAC传统名: N-{2-[3-(ethylsulfanyl)-5-oxo-4H-1,2,4-triazin-6-yl]phenyl}-2H-1,2,4-triazole-3-carboxamide
• 别名: N-{2-[3-(ethylthio)-5-oxo-4,5-dihydro-1,2,4-triazin-6-yl]phenyl}-1H-1,2,4-triazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 5.8731003
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 1.3057141
• LogD (pH = 7.4): 0.07561267
• Log P: 1.4549599
• 摩尔折射率: 92.7473 cm^3
• 极化性: 33.18675 Å^3
• 极化表面积: 124.49 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: -0.49
• LOG S: -2.6
• 极化表面积: 129.31 Å^2
• 可自由旋转的化学键: 5