4-amino-3-(ethyl)-5-(4-chlorophenyl)-4H-1,2,4-triazole | 1609278-14-9

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 英文名称: 4-amino-3-(ethyl)-5-(4-chlorophenyl)-4H-1,2,4-triazole
• 英文别名: 3-(4-Chlorophenyl)-5-ethyl-1,2,4-triazol-4-amine
• CAS: 1609278-14-9
• 化学式: C₁₀H₁₁ClN₄
• 分子量: 222.677
• InChiKey: CCEZTEOYVNEXBO-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.3
• 重原子数：
  15
• 可旋转键数：
  2
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.2
• 拓扑面积：
  56.7
• 氢给体数：
  1
• 氢受体数：
  3

反应信息

• 作为产物：
  描述：

  ethyl N-(4-chlorobenzoyl)propionohydrazonate 在 一水合肼 作用下， 以 丙醇 为溶剂， 反应 24.0h， 以64%的产率得到4-amino-3-(ethyl)-5-(4-chlorophenyl)-4H-1,2,4-triazole
  参考文献：
  名称：

  Synthesis, spectroscopic and structural studies of 4-Amino-3-(ethyl)-5-(4-chlorophenyl)-4H-1,2,4-triazole and 4-Amino-3-cyclopropyl-5-oxo-4,5-dihydro-1,2,4-triazole-1-yl-acetic acid ethyl ester

  摘要：

  The title compounds of 4-Amino-3-(ethyl)-5-(4-chlorophenyl)-4H-1,2,4-triazole (I, C10H11ClN4) and 4-Amino-3-cyclopropyl-5-oxo-4,5-dihydro-1,2,4-triazol-1-yl-acetic acid ethyl ester (II, C9H14N4O3), have been determined using X-ray diffraction techniques and characterized by IR, H-1 NMR and C-13 NMR. X-ray study shows that the title compounds both have strong intermolecular N-H center dot center dot center dot N hydrogen bonds. The molecules of! are linked into a two-dimensional framework structure by N-H center dot center dot center dot N and C-H center dot center dot center dot N hydrogen bonds which produce R-2(2)(8)R-4(4)(14)R-4(4)(15) chain of rings, while in II, the combination of N-H center dot center dot center dot N, N-H center dot center dot center dot O and C-H center dot center dot center dot O hydrogen bonds along [100] generates a chain of edge-fused R-2(2)(10)R-2(2)(16)R-4(2)(14)R-4(4)(14) rings. (C) 2014 Elsevier B.V. All rights reserved.

  DOI：

  10.1016/j.molstruc.2014.03.022