1-[1-methyl-5-(methylsulfanyl)-1H-1,2,4-triazol-3-yl]-3-(trichloroethenyl)urea

• ChemBase编号: 81341
• 分子式: C7H8Cl3N5OS
• 平均质量: 316.59532
• 单一同位素质量: 314.95151394
• SMILES: n1c(n(C)nc1NC(=O)NC(=C(Cl)Cl)Cl)SC
• Canonical SMILES: CSc1nc(nn1C)NC(=O)NC(=C(Cl)Cl)Cl
• InChI: InChI=1S/C7H8Cl3N5OS/c1-15-7(17-2)13-5(14-15)12-6(16)11-4(10)3(8)9/h1-2H3,(H2,11,12,14,16)
• InChIKey: KUYSPWZTXHTIRY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-methyl-5-(methylsulfanyl)-1H-1,2,4-triazol-3-yl]-3-(trichloroethenyl)urea
• IUPAC传统名: 1-[1-methyl-5-(methylsulfanyl)-1,2,4-triazol-3-yl]-3-(trichloroethenyl)urea
• 别名: N-[1-methyl-5-(methylthio)-1H-1,2,4-triazol-3-yl]-N'-(1,2,2-trichlorovinyl)urea

登记号

• MDL号: MFCD00121225
• PubChem SID: 162068460
• PubChem CID: 2777209

理论计算性质

• Acid pKa: 11.282247
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.9040935
• LogD (pH = 7.4): 2.9040418
• Log P: 2.9040942
• 摩尔折射率: 103.6921 cm^3
• 极化性: 26.431076 Å^3
• 极化表面积: 71.84 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true