2-amino-5-hydroxy-7-(4-nitrophenyl)-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonitrile | 1254105-43-5

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 二嗪类
• 英文名称: 2-amino-5-hydroxy-7-(4-nitrophenyl)-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonitrile
• 英文别名: 2-Amino-5-hydroxy-7-(4-nitrophenyl)[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonitrile；2-amino-7-(4-nitrophenyl)-5-oxo-4H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonitrile
• CAS: 1254105-43-5
• 化学式: C₁₂H₇N₇O₃
• 分子量: 297.233
• InChiKey: XLUUOUXNPOTBDM-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  0.5
• 重原子数：
  22
• 可旋转键数：
  1
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  155
• 氢给体数：
  2
• 氢受体数：
  7

反应信息

• 作为产物：
  描述：

  对硝基苯甲醛 在 sodium hydroxide 作用下， 以 乙醇 为溶剂， 反应 0.25h， 生成 2-amino-5-hydroxy-7-(4-nitrophenyl)-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonitrile
  参考文献：
  名称：

  Three-component synthesis of some 2-amino-5-hydroxy-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonitriles and 2-(cyanoamino)-4-hydroxypyrimidine-5-carbonitriles

  摘要：

  Nine new 2-amino-5-hydroxy-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonitriles and eight 2-(cyanoamino)-4-hydroxypyrimidine-5-carbonitriles have been synthesized in a simple and convenient method by three-component condensation of aromatic aldehydes, ethyl cyanoacetate, and 3,5-diamino-1,2,4-triazole or cyanoguanidine hydrochloride in alkaline ethanol. All new synthesized compounds were characterized by nuclear magnetic resonance (NMR), infrared (IR), ultraviolet (UV), mass spectrometry (MS), and elemental analyses.

  DOI：

  10.1007/s00706-010-0371-8

文献信息

• Three-component synthesis of some 2-amino-5-hydroxy-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonitriles and 2-(cyanoamino)-4-hydroxypyrimidine-5-carbonitriles
  作者：Reza Ranjbar-Karimi、Khalil Beiki-Shoraki、Asghar Amiri

  DOI：10.1007/s00706-010-0371-8

  日期：2010.10

  Nine new 2-amino-5-hydroxy-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonitriles and eight 2-(cyanoamino)-4-hydroxypyrimidine-5-carbonitriles have been synthesized in a simple and convenient method by three-component condensation of aromatic aldehydes, ethyl cyanoacetate, and 3,5-diamino-1,2,4-triazole or cyanoguanidine hydrochloride in alkaline ethanol. All new synthesized compounds were characterized by nuclear magnetic resonance (NMR), infrared (IR), ultraviolet (UV), mass spectrometry (MS), and elemental analyses.