4-[5-(benzylsulfanyl)-4-methyl-4H-1,2,4-triazol-3-yl]-2,6-dichloropyridine

• ChemBase编号: 86733
• 分子式: C15H12Cl2N4S
• 平均质量: 351.25358
• 单一同位素质量: 350.01597276
• SMILES: n1(c(nnc1SCc1ccccc1)c1cc(nc(c1)Cl)Cl)C
• Canonical SMILES: Clc1nc(Cl)cc(c1)c1nnc(n1C)SCc1ccccc1
• InChI: InChI=1S/C15H12Cl2N4S/c1-21-14(11-7-12(16)18-13(17)8-11)19-20-15(21)22-9-10-5-3-2-4-6-10/h2-8H,9H2,1H3
• InChIKey: ZUGIFMVOHDXHTG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[5-(benzylsulfanyl)-4-methyl-4H-1,2,4-triazol-3-yl]-2,6-dichloropyridine
• IUPAC传统名: 4-[5-(benzylsulfanyl)-4-methyl-1,2,4-triazol-3-yl]-2,6-dichloropyridine
• 别名: 4-[5-(benzylthio)-4-methyl-4H-1,2,4-triazol-3-yl]-2,6-dichloropyridine

登记号

• MDL号: MFCD00833053
• PubChem SID: 162073849
• PubChem CID: 2800072

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.506664
• LogD (pH = 7.4): 4.5067034
• Log P: 4.506704
• 摩尔折射率: 105.6966 cm^3
• 极化性: 35.780273 Å^3
• 极化表面积: 43.6 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true