4-(3-(1H-imidazol-1-yl)propyl)-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-5(4H)-one | 1283141-09-2

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 英文名称: 4-(3-(1H-imidazol-1-yl)propyl)-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-5(4H)-one
• CAS: 1283141-09-2
• 化学式: C₁₃H₁₅N₅OS
• 分子量: 289.361
• InChiKey: DTZMBGYNEXXRBG-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.51
• 重原子数：
  20.0
• 可旋转键数：
  6.0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.31
• 拓扑面积：
  68.5
• 氢给体数：
  1.0
• 氢受体数：
  6.0

反应信息

• 作为反应物：
  描述：

  1,6-二溴己烷 、 4-(3-(1H-imidazol-1-yl)propyl)-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-5(4H)-one 以 neat (no solvent) 为溶剂， 反应 2.0h， 生成
  参考文献：
  名称：

  结构和阴离子对绿色溶剂中电导率以及K和L壳荧光参数的影响

  摘要：

  在这封信中；利用K和L X射线截面的结果以及溴和碘的平均荧光产率以及它们之间的关系，研究了季咪唑环中碘和溴的变化以及离子液体的行为。值和1 H NMR，IR，热重分析（TGA）和电导率结果。

  DOI：

  10.1016/j.cplett.2012.11.078
• 作为产物：
  描述：

  1-(3-氨基丙基)咪唑 、 N'-1-ethoxy-2-thiophen-2-yl-ethylydene hydrazino carboxylic acid ethyl ester 反应 2.0h， 以84%的产率得到4-(3-(1H-imidazol-1-yl)propyl)-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-5(4H)-one
  参考文献：
  名称：

  Synthesis, spectroscopic characterization, calculational studies and in vitro antitumoral activity of 4-(3-(1H-imidazol-1-yl)propyl)-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-5(4H)-one

  摘要：

  4-(3-(1H-imidazol-1-yl)propyl)-(thiophen-2-ylmethyl)-1H-1.2,4-triazol-5(4H)-one (IPTT), C13H15N5OS, was synthesized and characterized by C-13 NMR, H-1 NMR, IR and single-crystal X-ray diffraction. The structure of IPTT is stabilized by three intermolecular hydrogen bonds and by intermolecular C-H center dot center dot center dot pi interaction. The compound IPTT was modelled by using DFT method. Calculations of vibrational frequencies, gauge including atomic orbital (GIAO), H-1 and C-13 NMR chemical shifts of IPTF in the ground state, total electronic charge density map and frontier molecular orbitals were performed at B3LYP/6-31 G(d) level of theory were carried out by using OFF method with 6-31 G(d) basis set. The structural parameters obtained by geometry optimization, the theoretical vibrational frequencies and chemical shift values are in good agreement with experimental ones. FT-IR, NMR and X-ray analytical results of IPTT show that the compound exists as keto form, that was supported by OFT calculations. In addition, in vitro studies showed hopeful antitumoral activity of the title IPTT compound. (c) 2011 Elsevier B.V. All rights reserved.

  DOI：

  10.1016/j.molstruc.2011.01.011