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

• ChemBase编号: 96714
• 分子式: C21H13Cl2F3N4S
• 平均质量: 481.3209296
• 单一同位素质量: 480.01900746
• SMILES: n1(c2cccc(c2)C(F)(F)F)c(nnc1SCc1ccc(cc1)Cl)c1ccc(nc1)Cl
• Canonical SMILES: Clc1ccc(cc1)CSc1nnc(n1c1cccc(c1)C(F)(F)F)c1ccc(nc1)Cl
• InChI: InChI=1S/C21H13Cl2F3N4S/c22-16-7-4-13(5-8-16)12-31-20-29-28-19(14-6-9-18(23)27-11-14)30(20)17-3-1-2-15(10-17)21(24,25)26/h1-11H,12H2
• InChIKey: FTMLIKPZTGSANN-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD00275144
• PubChem SID: 162083363
• PubChem CID: 2781960

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 6.3485804
• LogD (pH = 7.4): 6.3486
• Log P: 6.3486
• 摩尔折射率: 140.7059 cm^3
• 极化性: 45.228218 Å^3
• 极化表面积: 43.6 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false