4-[7-[5-oxo-3-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-4-yl]heptyl]-3-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-5-one | 1056658-42-4

• 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-[7-[5-oxo-3-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-4-yl]heptyl]-3-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-5-one
• CAS: 1056658-42-4
• 化学式: C₂₁H₂₆N₆O₂S₂
• 分子量: 458.608
• InChiKey: RHXCVJGOFJVSHH-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.1
• 重原子数：
  31
• 可旋转键数：
  12
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.43
• 拓扑面积：
  146
• 氢给体数：
  2
• 氢受体数：
  6

反应信息

• 作为产物：
  描述：

  1,7-二氨基庚烷 、 N'-1-ethoxy-2-thiophen-2-yl-ethylydene hydrazino carboxylic acid ethyl ester 以 水 为溶剂， 反应 6.0h， 生成 4-[7-[5-oxo-3-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-4-yl]heptyl]-3-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-5-one
  参考文献：
  名称：

  Influence of functional group effect on the K-shell X-ray production cross-sections and average fluorescence yields of sulphur in 1,2,4-triazol-5-one compounds containing thiophene

  摘要：

  The influence of the inductive and mesomeric effects on the K X-ray production cross-sections (sigma(K alpha beta)) and average fluorescence yields ((omega) over bar (K alpha beta)) of sulphur atoms in aromatic thiophene ring was investigated. The samples were excited by 5.96 keV photons from a Fe-55 annular radioactive source. K X-rays emitted by samples were counted by an Ultra-LEGe detector with a resolution of 150 eV at 5.96 keV. It was observed the effects of the changing the number of CH2 groups bound to N-4 at position of 1,2,4-triazol-5-one on the K X-ray production cross-sections (sigma(K alpha beta))and average fluorescence yields ((omega) over bar (K alpha beta)) of sulphur in aromatic thiophene ring. (C) 2008 Elsevier B. V. All rights reserved.

  DOI：

  10.1016/j.cplett.2008.07.010