4-(4-chlorophenyl)-5-[(cyanomethyl)sulfanyl]-4H-1,2,4-triazol-3-yl ethyl ethoxy(sulfanylidene)phosphonite

• ChemBase编号: 86457
• 分子式: C14H16ClN4O3PS2
• 平均质量: 418.858601
• 单一同位素质量: 418.0089967
• SMILES: n1(c2ccc(cc2)Cl)c(nnc1SCC#N)OP(=S)(OCC)OCC
• Canonical SMILES: CCOP(=S)(Oc1nnc(n1c1ccc(cc1)Cl)SCC#N)OCC
• InChI: InChI=1S/C14H16ClN4O3PS2/c1-3-20-23(24,21-4-2)22-13-17-18-14(25-10-9-16)19(13)12-7-5-11(15)6-8-12/h5-8H,3-4,10H2,1-2H3
• InChIKey: QSVVARLCGOVTAM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-chlorophenyl)-5-[(cyanomethyl)sulfanyl]-4H-1,2,4-triazol-3-yl ethyl ethoxy(sulfanylidene)phosphonite
• IUPAC传统名: 4-(4-chlorophenyl)-5-[(cyanomethyl)sulfanyl]-1,2,4-triazol-3-yl ethyl ethoxy(sulfanylidene)phosphonite
• 别名: 2-({4-(4-chlorophenyl)-5-[(diethoxyphosphorothioyl)oxy]-4H-1,2,4-triazol-3-yl}thio)acetonitrile

登记号

• MDL号: MFCD00177381
• PubChem SID: 162073573
• PubChem CID: 2798964

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.5992994
• LogD (pH = 7.4): 3.5993
• Log P: 3.5993
• 摩尔折射率: 115.2509 cm^3
• 极化性: 41.173 Å^3
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true