3-(4-methoxyphenacyl)-1-[(1-methylethylidene)amino]-4-{[2-(1-methylethylidene)hydrazino]carbonyl}-1H-1,2,3-triazol-3-ium-5-olate | 737799-64-3

• 分子结构分类: 有机化合物 - 有机氧化合物
• 英文名称: 3-(4-methoxyphenacyl)-1-[(1-methylethylidene)amino]-4-{[2-(1-methylethylidene)hydrazino]carbonyl}-1H-1,2,3-triazol-3-ium-5-olate
• CAS: 737799-64-3
• 化学式: C₁₈H₂₂N₆O₄
• 分子量: 386.41
• InChiKey: HGXXOJJDCCELJJ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  0.51
• 重原子数：
  28.0
• 可旋转键数：
  7.0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.33
• 拓扑面积：
  124.88
• 氢给体数：
  1.0
• 氢受体数：
  8.0

反应信息

• 作为反应物：
  描述：

  3-(4-methoxyphenacyl)-1-[(1-methylethylidene)amino]-4-{[2-(1-methylethylidene)hydrazino]carbonyl}-1H-1,2,3-triazol-3-ium-5-olate 在 盐酸 、 水 作用下， 反应 15.5h， 生成 2-amino-7-(4-methoxyphenyl)-4-oxo-2,4,5,8-tetrahydro[1,2,3]triazolo[5,1-d]triazepin-9-ium-3-olate
  参考文献：
  名称：

  Synthesis of mesoionic[1,2,3]triazolo[5,1-d][1,2,5]triazepines

  摘要：

  Intramolecular cyclization of 1-amino-3-phenacyl-4-carbohydrazido-1,2,3-triazolium-5-olates has been shown to take place via selective interaction of the carbonyl group with the terminal amino function of the hydrazido group to form a 1,2,5-triazepine ring. Minor products, resulting from the interaction of the a-nitrogen atom of the hydrazido group with the carbonyl function, having a N-aminopyridazine structure were also detected and isolated. A general method for the synthesis of novel mesoionic 2-amino-7-aryl-4-oxo-2,4,5,8-tetrahydro[1,2,3]triazolo[5,1-d][1,2,5]triazepin-9-ium-3-olates was developed. (C) 2004 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.tet.2004.04.067
• 作为产物：
  描述：

  Malonsaeure-bis-isopropylidenhydrazid 在 对甲苯磺酰叠氮 、 sodium ethanolate 作用下， 以 乙醇 、 N,N-二甲基甲酰胺 为溶剂， 反应 5.0h， 生成 3-(4-methoxyphenacyl)-1-[(1-methylethylidene)amino]-4-{[2-(1-methylethylidene)hydrazino]carbonyl}-1H-1,2,3-triazol-3-ium-5-olate
  参考文献：
  名称：

  Synthesis of mesoionic[1,2,3]triazolo[5,1-d][1,2,5]triazepines

  摘要：

  Intramolecular cyclization of 1-amino-3-phenacyl-4-carbohydrazido-1,2,3-triazolium-5-olates has been shown to take place via selective interaction of the carbonyl group with the terminal amino function of the hydrazido group to form a 1,2,5-triazepine ring. Minor products, resulting from the interaction of the a-nitrogen atom of the hydrazido group with the carbonyl function, having a N-aminopyridazine structure were also detected and isolated. A general method for the synthesis of novel mesoionic 2-amino-7-aryl-4-oxo-2,4,5,8-tetrahydro[1,2,3]triazolo[5,1-d][1,2,5]triazepin-9-ium-3-olates was developed. (C) 2004 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.tet.2004.04.067