2-{[5-(2,6-dichloropyridin-4-yl)-4-methyl-4H-1,2,4-triazol-3-yl]sulfanyl}-N-[3-(trifluoromethyl)phenyl]acetamide

• ChemBase编号: 96706
• 分子式: C17H12Cl2F3N5OS
• 平均质量: 462.2762896
• 单一同位素质量: 461.00917105
• SMILES: n1(c(nnc1SCC(=O)Nc1cc(ccc1)C(F)(F)F)c1cc(nc(c1)Cl)Cl)C
• Canonical SMILES: O=C(Nc1cccc(c1)C(F)(F)F)CSc1nnc(n1C)c1cc(Cl)nc(c1)Cl
• InChI: InChI=1S/C17H12Cl2F3N5OS/c1-27-15(9-5-12(18)24-13(19)6-9)25-26-16(27)29-8-14(28)23-11-4-2-3-10(7-11)17(20,21)22/h2-7H,8H2,1H3,(H,23,28)
• InChIKey: WNMFYALIANKKNG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[5-(2,6-dichloropyridin-4-yl)-4-methyl-4H-1,2,4-triazol-3-yl]sulfanyl}-N-[3-(trifluoromethyl)phenyl]acetamide
• IUPAC传统名: 2-{[5-(2,6-dichloropyridin-4-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl}-N-[3-(trifluoromethyl)phenyl]acetamide
• 别名: N1-[3-(trifluoromethyl)phenyl]-2-{[5-(2,6-dichloro-4-pyridyl)-4-methyl-4H-1,2,4-triazol-3-yl]thio}acetamide

登记号

• MDL号: MFCD00833062
• PubChem SID: 162083355
• PubChem CID: 2781947

理论计算性质

• Acid pKa: 13.416682
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.36477
• LogD (pH = 7.4): 4.3648076
• Log P: 4.3648086
• 摩尔折射率: 121.518 cm^3
• 极化性: 40.078808 Å^3
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true