3-{[(2-chloro-6-fluorophenyl)methyl]sulfanyl}-5-[(4,5-dichloro-1H-imidazol-1-yl)methyl]-4-methyl-4H-1,2,4-triazole

• ChemBase编号: 95893
• 分子式: C14H11Cl3FN5S
• 平均质量: 406.6930432
• 单一同位素质量: 404.97847764
• SMILES: n1(c(nnc1SCc1c(cccc1Cl)F)Cn1c(c(Cl)nc1)Cl)C
• Canonical SMILES: Clc1c(Cl)ncn1Cc1nnc(n1C)SCc1c(F)cccc1Cl
• InChI: InChI=1S/C14H11Cl3FN5S/c1-22-11(5-23-7-19-12(16)13(23)17)20-21-14(22)24-6-8-9(15)3-2-4-10(8)18/h2-4,7H,5-6H2,1H3
• InChIKey: PXAWTPBATBOGEA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(2-chloro-6-fluorophenyl)methyl]sulfanyl}-5-[(4,5-dichloro-1H-imidazol-1-yl)methyl]-4-methyl-4H-1,2,4-triazole
• IUPAC传统名: 3-{[(2-chloro-6-fluorophenyl)methyl]sulfanyl}-5-[(4,5-dichloroimidazol-1-yl)methyl]-4-methyl-1,2,4-triazole
• 别名: 3-[(2-chloro-6-fluorobenzyl)thio]-5-[(4,5-dichloro-1H-imidazol-1-yl)methyl]-4-methyl-4H-1,2,4-triazole

登记号

• MDL号: MFCD00178189
• PubChem SID: 162082542
• PubChem CID: 2780598

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.8424804
• LogD (pH = 7.4): 3.8440123
• Log P: 3.8440318
• 摩尔折射率: 98.504 cm^3
• 极化性: 36.333412 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