N'-nitro-2-[(5-nitroamino-2H-1,2,4-triazol-3-yl)methyl]hydrazinecarboximidamide | 1125393-85-2

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 英文名称: N'-nitro-2-[(5-nitroamino-2H-1,2,4-triazol-3-yl)methyl]hydrazinecarboximidamide
• 英文别名: 1-[(5-nitramido-1H-1,2,4-triazol-3-yl)methylamino]-2-nitroguanidine
• CAS: 1125393-85-2
• 化学式: C₄H₈N₁₀O₄
• 分子量: 260.172
• InChiKey: KPUBCEPYZGXGAK-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -0.2
• 重原子数：
  18
• 可旋转键数：
  5
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.25
• 拓扑面积：
  208
• 氢给体数：
  5
• 氢受体数：
  9

反应信息

• 作为产物：
  描述：

  1-氨基-3-硝基胍 、 N'-nitro-2-(2-oxoethylidene)hydrazinecarboximidamide 以 乙醇 为溶剂， 反应 11.0h， 以100%的产率得到N'-nitro-2-[(5-nitroamino-2H-1,2,4-triazol-3-yl)methyl]hydrazinecarboximidamide
  参考文献：
  名称：

  2-Nitroguanidine derivatives: XI. Reactions of N′-nitrohydrazinecarboximidamide and 2-methylidene-N′-nitrohydrazinecarboximidamide with glyoxal

  摘要：

  The reaction of glyoxal with N'-nitrohydrazinecarboximidamide (1-amino-2-nitroguanidine) in the presence of sodium hydroxide at a molar ratio of 1 : 1 : 1 gave N'-nitro-2-(2-oxoethylidene)hydrazinecarboximidamide as a mixture of syn and anti isomers, whereas at a reactant ratio of 1: 2:2 N'-nitro-2-[(5-nitroamino-2H-1,2,4-triazol-3-yl)methyl]hydrazinecarboximidamide and 3-nitroamino-4,5-dihydro-1,2,4-triazin-5-ol were formed. N'-Nitro-2-(2-oxoethylidene)hydrazinecarboximidamide reacted with N'-nitrohydrazinecarboximidamide in boiling ethanol to give N'-nitro-2-[(5-nitroamino-2H-1,2,4-triazol-3-yl)methyl]hydrazinecarboximidamide, while in glacial acetic acid 2,2'-(ethane-1,2-diylidene)bis(N'-nitrohydrazinecarboximidamide) was obtained. The latter was also formed in the reaction of glyoxal with N'-nitrohydrazinecarboximidamide in acetic acid at room temperature. The reaction of 2-methylidene-N'-nitrohydrazinecarboximidamide with glyoxal led to the formation of 3-nitroimino-2,3,4,5-tetrahydro-1,2,4-triazine-5-carbaldehyde or 1-(methylideneamino)-2-(nitroimino)imidazolidine-4,5-diol, depending on the conditions.

  DOI：

  10.1134/s1070428008040040