diethyl {[4-(4-chlorophenyl)-5-cyclopropyl-4H-1,2,4-triazol-3-yl]sulfanyl}(sulfanylidene)phosphonite

• ChemBase编号: 85351
• 分子式: C15H19ClN3O2PS2
• 平均质量: 403.887021
• 单一同位素质量: 403.03448317
• SMILES: n1(c2ccc(cc2)Cl)c(nnc1C1CC1)SP(=S)(OCC)OCC
• Canonical SMILES: CCOP(=S)(Sc1nnc(n1c1ccc(cc1)Cl)C1CC1)OCC
• InChI: InChI=1S/C15H19ClN3O2PS2/c1-3-20-22(23,21-4-2)24-15-18-17-14(11-5-6-11)19(15)13-9-7-12(16)8-10-13/h7-11H,3-6H2,1-2H3
• InChIKey: CCSJYYAEQOUKPV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: diethyl {[4-(4-chlorophenyl)-5-cyclopropyl-4H-1,2,4-triazol-3-yl]sulfanyl}(sulfanylidene)phosphonite
• IUPAC传统名: diethyl [4-(4-chlorophenyl)-5-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl(sulfanylidene)phosphonite
• 别名: S-[4-(4-chlorophenyl)-5-cyclopropyl-4H-1,2,4-triazol-3-yl] O,O-diethyl phosphodithioate

登记号

• MDL号: MFCD00179840
• PubChem SID: 162072467
• PubChem CID: 2795305

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.5325613
• LogD (pH = 7.4): 4.5325994
• Log P: 4.5326
• 摩尔折射率: 114.0527 cm^3
• 极化性: 41.63919 Å^3
• 极化表面积: 49.17 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true