1-(2,4-dichloro-5-nitrophenyl)-4-(difluoromethyl)-3-methyl-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 798675
• 分子式: C10H6Cl2F2N4O3
• 平均质量: 339.0824464
• 单一同位素质量: 337.97850187
• SMILES: n1n(c(=O)n(c1C)C(F)F)c1c(cc(c(c1)[N+](=O)[O-])Cl)Cl
• Canonical SMILES: Clc1cc(Cl)c(cc1n1nc(n(c1=O)C(F)F)C)[N+](=O)[O-]
• InChI: InChI=1S/C10H6Cl2F2N4O3/c1-4-15-17(10(19)16(4)9(13)14)7-3-8(18(20)21)6(12)2-5(7)11/h2-3,9H,1H3
• InChIKey: ABITUJOTRNRRKD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,4-dichloro-5-nitrophenyl)-4-(difluoromethyl)-3-methyl-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 2-(2,4-dichloro-5-nitrophenyl)-4-(difluoromethyl)-5-methyl-1,2,4-triazol-3-one
• 别名: 2-(2,4-dichloro-5-nitrophenyl)-4-(difluoromethyl)-2,4-dihydro-5-methyl-3h-1,2,4-triazol-3-one

登记号

• CAS号: 111992-17-7

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.6202838
• LogD (pH = 7.4): 3.6202838
• Log P: 3.6202838
• 摩尔折射率: 68.6756 cm^3
• 极化性: 25.75535 Å^3
• 极化表面积: 79.05 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 98%