4H-1,2,4-三唑,4-乙基-3-硝基- | 139339-81-4

• 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
• 中文名称: 4H-1,2,4-三唑,4-乙基-3-硝基-
• 英文名称: 4-ethyl-3-nitro-1,2,4-triazole
• 英文别名: 4-ethyl-3-nitro-1,2,4-triazoles；3-nitro-N(4)-ethyl-1,2,4-triazole；4-Ethyl-3-nitro-4H-1,2,4-triazole
• CAS: 139339-81-4
• 化学式: C₄H₆N₄O₂
• 分子量: 142.117
• InChiKey: RPOXUKOILFNYQI-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -0.1
• 重原子数：
  10
• 可旋转键数：
  1
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.5
• 拓扑面积：
  76.5
• 氢给体数：
  0
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  4H-1,2,4-三唑,4-乙基-3-硝基- 、 硫酸二乙酯 反应 3.0h， 生成 1,4-diethyl-3-nitro-1,2,4-triazolium ethyl sulfate
  参考文献：
  名称：

  3-硝基-1,2,4-三唑衍生物与烷基化剂的反应。5.由1-烷基和4,5-二烷基-3-硝基-1选择性合成1,4-二烷基-和1,4,5-三烷基-3-硝基-1,2,4-三唑鎓盐， 2,4-三唑和硫酸二烷基酯

  摘要：

  DOI：

  10.1007/s10593-007-0127-5
• 作为产物：
  描述：

  硫酸二乙酯 、 3-nitro-1,2,4-triazole 在 sodium hydroxide 作用下， 以 水 为溶剂， 反应 24.0h， 以74.5%的产率得到1-ethyl-5-nitro-1,2,4-triazole
  参考文献：
  名称：

  Reactions of 3-nitro-1,2,4-triazole derivatives with alkylating agents. 9.* Preparation of N(1)-, N(2)- and N(4)-ethyl-5-R-nitro-1,2,4-triazoles by the alkylation of 5-R-3-nitro-1,2,4-triazolate anions with diethyl sulfate

  摘要：

  The product of substitution at the nitrogen atom N(4) is found along with main N(1)- and N(2)-substituted 5-R-3-nitro-1,2,4-triazoles among the products of 5-R-nitro-1,2,4-triazolate anion (R = H, Me, Et) reactions with diethyl sulfate in aqueous medium. The fraction of 5-R-4-ethyl-3-nitro-1,2,4-tri-azoles, which varies from 1.3 to 6.9%, depends on the temperature, ratio of the starting reagents, and the degree of the alkylating agent consumption.

  DOI：

  10.1007/s10593-012-1142-8

文献信息

• Reactions of 3-nitro-1,2,4-triazoles with alkylating agents. 3. Alkylation of a neutral heterocycle by diethyl sulfate
  作者：G. T. Sukhanov、A. G. Sukhanova、Yu. V. Ilyasova

  DOI：10.1007/s10593-006-0225-9

  日期：2006.9
• Reactions of 3-nitro-1,2,4-triazole derivatives with alkylating agents. 5. Selective synthesis of 1,4-dialkyl-and 1,4,5-trialkyl-3-nitro-1,2,4-triazolium salts from 1-alkyl-and 4,5-dialkyl-3-nitro-1,2,4-triazoles and dialkyl sulfates
  作者：G. T. Sukhanov、A. G. Sukhanova、Yu. V. Sheikov

  DOI：10.1007/s10593-007-0127-5

  日期：2007.6
• Reactions of 3-nitro-1,2,4-triazole derivatives with alkylating agents. 9.* Preparation of N(1)-, N(2)- and N(4)-ethyl-5-R-nitro-1,2,4-triazoles by the alkylation of 5-R-3-nitro-1,2,4-triazolate anions with diethyl sulfate
  作者：G. T. Sukhanov、Yu. V. Filippova、A. G. Sukhanova

  DOI：10.1007/s10593-012-1142-8

  日期：2012.12

  The product of substitution at the nitrogen atom N(4) is found along with main N(1)- and N(2)-substituted 5-R-3-nitro-1,2,4-triazoles among the products of 5-R-nitro-1,2,4-triazolate anion (R = H, Me, Et) reactions with diethyl sulfate in aqueous medium. The fraction of 5-R-4-ethyl-3-nitro-1,2,4-tri-azoles, which varies from 1.3 to 6.9%, depends on the temperature, ratio of the starting reagents, and the degree of the alkylating agent consumption.