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

• ChemBase编号: 28334
• 分子式: C9H11F2N7O2S
• 平均质量: 319.2911464
• 单一同位素质量: 319.06630007
• SMILES: n1(c(nnc1SCn1nc(c(c1C)[N+](=O)[O-])C)C(F)F)N
• Canonical SMILES: FC(c1nnc(n1N)SCn1nc(c(c1C)[N+](=O)[O-])C)F
• InChI: InChI=1S/C9H11F2N7O2S/c1-4-6(18(19)20)5(2)16(15-4)3-21-9-14-13-8(7(10)11)17(9)12/h7H,3,12H2,1-2H3
• InChIKey: UDSNNHAUPITKHR-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD05861673
• PubChem SID: 160991641
• PubChem CID: 7018646

理论计算性质

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.0753021
• LogD (pH = 7.4): -0.0752164
• Log P: -0.0752153
• 摩尔折射率: 87.1377 cm^3
• 极化性: 25.851223 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

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false