2-chloro-4-[4-(4-chlorophenyl)-5-{[(4-chlorophenyl)methyl]sulfanyl}-4H-1,2,4-triazol-3-yl]-6-methylpyrimidine

• ChemBase编号: 86693
• 分子式: C20H14Cl3N5S
• 平均质量: 462.78266
• 单一同位素质量: 461.00354951
• SMILES: n1(c2ccc(cc2)Cl)c(nnc1SCc1ccc(cc1)Cl)c1cc(nc(n1)Cl)C
• Canonical SMILES: Clc1ccc(cc1)CSc1nnc(n1c1ccc(cc1)Cl)c1cc(C)nc(n1)Cl
• InChI: InChI=1S/C20H14Cl3N5S/c1-12-10-17(25-19(23)24-12)18-26-27-20(28(18)16-8-6-15(22)7-9-16)29-11-13-2-4-14(21)5-3-13/h2-10H,11H2,1H3
• InChIKey: KATFDLCKNBYDBJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-4-[4-(4-chlorophenyl)-5-{[(4-chlorophenyl)methyl]sulfanyl}-4H-1,2,4-triazol-3-yl]-6-methylpyrimidine
• IUPAC传统名: 2-chloro-4-[4-(4-chlorophenyl)-5-{[(4-chlorophenyl)methyl]sulfanyl}-1,2,4-triazol-3-yl]-6-methylpyrimidine
• 别名: 2-chloro-4-[5-[(4-chlorobenzyl)thio]-4-(4-chlorophenyl)-4H-1,2,4-triazol-3-yl]-6-methylpyrimidine

登记号

• MDL号: MFCD00221294
• PubChem SID: 162073809
• PubChem CID: 2799895

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 5.7138953
• LogD (pH = 7.4): 5.7139
• Log P: 5.7139
• 摩尔折射率: 142.2102 cm^3
• 极化性: 47.022377 Å^3
• 极化表面积: 56.49 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false