5-[3,5-bis(trifluoromethyl)phenyl]-2-{[4-(3,4-dichlorophenyl)-5-{[(2,6-dichlorophenyl)methyl]sulfanyl}-4H-1,2,4-triazol-3-yl]methyl}-2H-1,2,3,4-tetrazole

• ChemBase编号: 96330
• 分子式: C25H13Cl4F6N7S
• 平均质量: 699.2850392
• 单一同位素质量: 696.96114449
• SMILES: n1(c2ccc(c(c2)Cl)Cl)c(nnc1SCc1c(cccc1Cl)Cl)Cn1nc(c2cc(cc(c2)C(F)(F)F)C(F)(F)F)nn1
• Canonical SMILES: Clc1ccc(cc1Cl)n1c(nnc1Cn1nnc(n1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)SCc1c(Cl)cccc1Cl
• InChI: InChI=1S/C25H13Cl4F6N7S/c26-17-2-1-3-18(27)16(17)11-43-23-38-36-21(42(23)15-4-5-19(28)20(29)9-15)10-41-39-22(37-40-41)12-6-13(24(30,31)32)8-14(7-12)25(33,34)35/h1-9H,10-11H2
• InChIKey: MRLQNLRDFYVFOB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[3,5-bis(trifluoromethyl)phenyl]-2-{[4-(3,4-dichlorophenyl)-5-{[(2,6-dichlorophenyl)methyl]sulfanyl}-4H-1,2,4-triazol-3-yl]methyl}-2H-1,2,3,4-tetrazole
• IUPAC传统名: 5-[3,5-bis(trifluoromethyl)phenyl]-2-{[4-(3,4-dichlorophenyl)-5-{[(2,6-dichlorophenyl)methyl]sulfanyl}-1,2,4-triazol-3-yl]methyl}-1,2,3,4-tetrazole
• 别名: 2-{[5-[(2,6-dichlorobenzyl)thio]-4-(3,4-dichlorophenyl)-4H-1,2,4-triazol-3-yl]methyl}-5-[3,5-di(trifluoromethyl)phenyl]-2H-1,2,3,4-tetraazole

登记号

• MDL号: MFCD00106338
• PubChem SID: 162082979
• PubChem CID: 2781327

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 9.638775
• LogD (pH = 7.4): 9.6388
• Log P: 9.6388
• 摩尔折射率: 188.801 cm^3
• 极化性: 57.79093 Å^3
• 极化表面积: 74.31 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false