7-Oxo-7,8-dihydro-s-triazolo <4,3-a> pyrimidin | 19403-84-0

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 三唑并嘧啶类
• 英文名称: 7-Oxo-7,8-dihydro-s-triazolo <4,3-a> pyrimidin
• 英文别名: 8H-symm.-Triazolo<4,3-a>pyrimidon-(7)；7,8-dihydro-7-oxo-1,2,4-triazolo[4,3-a]pyrimidine；8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one；7,8-Dihydro[1,2,4]triazolo[4,3-a]pyrimidin-7-one；8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one
• CAS: 19403-84-0
• 化学式: C₅H₄N₄O
• 分子量: 136.113
• InChiKey: WHTPATKGQIWIOV-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -0.9
• 重原子数：
  10
• 可旋转键数：
  0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  57.1
• 氢给体数：
  1
• 氢受体数：
  2

反应信息

• 作为反应物：
  描述：

  7-Oxo-7,8-dihydro-s-triazolo <4,3-a> pyrimidin 、 silver nitrate 以 硝酸 为溶剂， 生成 7,8-dihydro-7-oxo-1,2,4-triazolo[4,3-a]pyrimidine
  参考文献：
  名称：

  1,2,4-triazolo[4,3-a]pyrimidines: a new kind of ligands. Structure of the silver(I) dimer with the 7-oxo derivative

  摘要：

  This paper describes the silver dinuclear complex [Ag2L2(NO3)(2)] (.) 2H(2)O, where L represents the bridging ligand 7,8-dihydro-7-oxo-1,2,4-triazolo[4.3-a]pyrimidine, this being the first example of a coordination compound of a 1,2,4-triazolo[4,3-a]pyrimidine derivative. As a difference with the most studied 1,2,4-triazolo[1,5-a]pyrimidine derivatives, the coordination takes place through the contiguous nitrogen atoms of the triazole ring, closing a six member Ag2N4 core with a higher intermetallic distance, 3.4791(3) Angstrom. Linear coordination of silver is not possible in this geometry, so flat trigonal coordination involving also the nitrate counteranion is found instead. (C) 2004 Elsevier B.V. All rights reserved.

  DOI：

  10.1016/j.ica.2004.09.025