hexamethylene-diurea-N,N'-bis(1,2,4-triazole-4-yl) | 1070975-41-5

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 英文名称: hexamethylene-diurea-N,N'-bis(1,2,4-triazole-4-yl)
• 英文别名: Hmdubtrz；1-(1,2,4-Triazol-4-yl)-3-[6-(1,2,4-triazol-4-ylcarbamoylamino)hexyl]urea
• CAS: 1070975-41-5
• 化学式: C₁₂H₂₀N₁₀O₂
• 分子量: 336.357
• InChiKey: BPAJWHNCKPDLKK-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -1.1
• 重原子数：
  24
• 可旋转键数：
  9
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.5
• 拓扑面积：
  144
• 氢给体数：
  4
• 氢受体数：
  6

反应信息

• 作为反应物：
  描述：

  iron(II) p-toluenesulfonate hexahydrate 、 hexamethylene-diurea-N,N'-bis(1,2,4-triazole-4-yl) 在 ascorbic acid 作用下， 以 甲醇 、 水 为溶剂， 以87%的产率得到[Fe2(hexamethylene-diurea-N,N'-bis(1,2,4-triazole-4-yl)3](tosylate)4(H2O)6.5
  参考文献：
  名称：

  Spin transition in three-dimensional bridged coordination polymers of iron(II)–urea-triazoles

  摘要：

  Three-dimensional spin-crossover (SCO) networks of [Fe-2(n-Rdubtrz)(3)](X)(4) center dot nH(2)O (n-R = (CH2)(y), y = 4, 6, 8, 12; du = diurea; btrz = bis-triazole; X = BF4-, ClO4-, triflate, tosylate) coordination polymers are prepared by reaction of bridging aliphatic bis-urea triazoles (n-Rdubtrz) with the iron-salts (FeX2). Investigations of the properties are supported by studies of one-dimensional compounds of [Fe(Rtrzu)(3)](X)(2) (R = n-propyl, t-butyl; trzu = urea triazole). Characterization of the complexes is carried out with IR-spectroscopy, elemental analysis, TGA and atomic absorption spectroscopy. SCO-behaviour of all complexes is inspected by magnetic susceptibility measurements and Fe-57 Mossbauer. While the SCO in the polymeric networks shows strong dependency on the counter ions, in the complexes no pronounced change is observed for different methylene bridging lengths. For [Fe(Rtrzu)(3)](X)(2) compounds hysteresis effects are ascertained. (c) 2008 Elsevier B.V. All rights reserved.

  DOI：

  10.1016/j.ica.2008.03.070