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

• ChemBase编号: 95894
• 分子式: C14H9Cl2F3N6O2S
• 平均质量: 453.2264696
• 单一同位素质量: 451.98368458
• SMILES: n1(c(nnc1Cn1c(c(Cl)nc1)Cl)Sc1ccc(cc1[N+](=O)[O-])C(F)(F)F)C
• Canonical SMILES: Cn1c(nnc1Cn1cnc(c1Cl)Cl)Sc1ccc(cc1[N+](=O)[O-])C(F)(F)F
• InChI: InChI=1S/C14H9Cl2F3N6O2S/c1-23-10(5-24-6-20-11(15)12(24)16)21-22-13(23)28-9-3-2-7(14(17,18)19)4-8(9)25(26)27/h2-4,6H,5H2,1H3
• InChIKey: KKQRZXMKESTLGE-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD00178191
• PubChem SID: 162082543
• PubChem CID: 2780599

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.853439
• LogD (pH = 7.4): 3.8549361
• Log P: 3.8549552
• 摩尔折射率: 102.0446 cm^3
• 极化性: 36.178196 Å^3
• 极化表面积: 94.35 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true