3-nitro-1-{2-[2'-(5'-nitro-1',2',4'-triazol-1'-yl)ethoxy]ethyl}-1,2,4-triazole | 1314027-90-1

• 分子结构分类: 有机化合物 - 有机1,3-偶极化合物 - 烯丙基型1,3-偶极有机化合物
• 英文名称: 3-nitro-1-{2-[2'-(5'-nitro-1',2',4'-triazol-1'-yl)ethoxy]ethyl}-1,2,4-triazole
• CAS: 1314027-90-1
• 化学式: C₈H₁₀N₈O₅
• 分子量: 298.218
• InChiKey: XYFWRETZRPYDNW-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -0.6
• 重原子数：
  21.0
• 可旋转键数：
  8.0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.5
• 拓扑面积：
  156.93
• 氢给体数：
  0.0
• 氢受体数：
  11.0

反应信息

• 作为产物：
  描述：

  β,β'-(dinitroxy)diethyl ether 、 3-硝基-1,2,4-三氮唑 在 sodium carbonate 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 生成 bis[2-(3-nitro-1,2,4-triazol-1-yl)ethyl] ether 、 bis[2-(5-nitro-1,2,4-triazol-1-yl)ethyl] ether 、 3-nitro-1-{2-[2'-(5'-nitro-1',2',4'-triazol-1'-yl)ethoxy]ethyl}-1,2,4-triazole
  参考文献：
  名称：

  Reactions of 3-nitro-1,2,4-triazole derivatives with alkylating agents. 8*. Alkylation of 3-nitro-5-R-1,2,4-triazoles with derivatives of diethylene glycol in the presence of alkali

  摘要：

  The interaction of 3-nitro-1,2,4-triazole and 5-methyl-3-nitro-1,2,4-triazole with bifunctional agents - beta, beta'-dichloro- and beta, beta'-(dinitroxy) diethyl ethers - in the presence of alkali proceeds with the formation of a mixture of products substituted at the N(1) and N(2) atoms of the heterocycle, consisting of three reaction products, the N(1), N'(1)-, N(1), N'(2)-, and N(2), N'(2) isomeric derivatives of nitrotriazoles. Replacement of the Cl leaving group in the alkylating agent by a NO2 group does not lead to a substantial change in the degree of conversion and overall yield of alkylation products. The ratio of N(1), N'(1):N(1), N'(2):N(2), N'(2) isomeric reaction products from 3-nitro-1,2,4-triazole was (82.0-85.7):(7.7-9.9):(6.6-8.1), and from 5-methyl-3-nitro-1,2,4-triazole was (76.9-79.8):(10.1:11.4):(10.1-11.7) respectively.

  DOI：

  10.1007/s10593-011-0719-y