3-{[(4-chlorophenyl)methyl]sulfanyl}-5-[(4,5-dichloro-1H-imidazol-1-yl)methyl]-4-methyl-4H-1,2,4-triazole

• ChemBase编号: 82531
• 分子式: C14H12Cl3N5S
• 平均质量: 388.70258
• 单一同位素质量: 386.98789945
• SMILES: n1(c(nnc1SCc1ccc(cc1)Cl)Cn1c(c(Cl)nc1)Cl)C
• Canonical SMILES: Clc1ccc(cc1)CSc1nnc(n1C)Cn1cnc(c1Cl)Cl
• InChI: InChI=1S/C14H12Cl3N5S/c1-21-11(6-22-8-18-12(16)13(22)17)19-20-14(21)23-7-9-2-4-10(15)5-3-9/h2-5,8H,6-7H2,1H3
• InChIKey: SXNXVTXKXUKWCD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(4-chlorophenyl)methyl]sulfanyl}-5-[(4,5-dichloro-1H-imidazol-1-yl)methyl]-4-methyl-4H-1,2,4-triazole
• IUPAC传统名: 3-{[(4-chlorophenyl)methyl]sulfanyl}-5-[(4,5-dichloroimidazol-1-yl)methyl]-4-methyl-1,2,4-triazole
• 别名: 3-[(4-chlorobenzyl)thio]-5-[(4,5-dichloro-1H-imidazol-1-yl)methyl]-4-methyl-4H-1,2,4-triazole

登记号

• MDL号: MFCD00113776
• PubChem SID: 162069650
• PubChem CID: 2778703

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.6997783
• LogD (pH = 7.4): 3.7013104
• Log P: 3.70133
• 摩尔折射率: 98.2876 cm^3
• 极化性: 36.55123 Å^3
• 极化表面积: 48.53 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true