3-{[(3,5-dimethyl-4-nitro-1H-pyrazol-1-yl)methyl]sulfanyl}-5-(trifluoromethyl)-4H-1,2,4-triazol-4-amine

• ChemBase编号: 122279
• 分子式: C9H10F3N7O2S
• 平均质量: 337.2816096
• 单一同位素质量: 337.05687826
• SMILES: c1(n(c(nn1)SCn1nc(c(c1C)[N+](=O)[O-])C)N)C(F)(F)F
• Canonical SMILES: [O-][N+](=O)c1c(C)nn(c1C)CSc1nnc(n1N)C(F)(F)F
• InChI: InChI=1S/C9H10F3N7O2S/c1-4-6(19(20)21)5(2)17(16-4)3-22-8-15-14-7(18(8)13)9(10,11)12/h3,13H2,1-2H3
• InChIKey: MDOIOAOFYZLKCH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(3,5-dimethyl-4-nitro-1H-pyrazol-1-yl)methyl]sulfanyl}-5-(trifluoromethyl)-4H-1,2,4-triazol-4-amine
• IUPAC传统名: 3-{[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]sulfanyl}-5-(trifluoromethyl)-1,2,4-triazol-4-amine
• 别名: 3-(((3,5-dimethyl-4-nitro-1H-pyrazol-1-yl)methyl)thio)-5-(trifluoromethyl)-4H-1,2,4-triazol-4-amine

登记号

• PubChem SID: 162216632
• PubChem CID: 7018680

理论计算性质

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.642357
• LogD (pH = 7.4): 0.64243835
• Log P: 0.64243937
• 摩尔折射率: 88.0091 cm^3
• 极化性: 25.781145 Å^3
• 极化表面积: 120.37 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true