4-环丙基-4H-1,2,4-噻唑 | 36175-35-6

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 中文名称: 4-环丙基-4H-1,2,4-噻唑
• 英文名称: 4-cyclopropyl-4H-1,2,4-triazole
• 英文别名: 4-cyclopropyl-1,2,4-triazole；4-Cyclopropyl-4H-[1,2,4]triazole
• CAS: 36175-35-6
• 化学式: C₅H₇N₃
• 分子量: 109.131
• InChiKey: BMHJVMAHIYFSOF-UHFFFAOYSA-N

物化性质

• 沸点：
  234.0±23.0 °C(Predicted)
• 密度：
  1.43±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  0.61
• 重原子数：
  8.0
• 可旋转键数：
  1.0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.6
• 拓扑面积：
  30.71
• 氢给体数：
  0.0
• 氢受体数：
  3.0

安全信息

• 海关编码：
  2933990090

反应信息

• 作为反应物：
  描述：

  iron(II) perchlorate hexahydrate 、 4-环丙基-4H-1,2,4-噻唑 以 乙醇 、 水 为溶剂， 反应 1.0h， 以85%的产率得到[Fe(4-cyclopropyl-1,2,4-triazole)₃](ClO₄)₂*2H₂O
  参考文献：
  名称：

  Synthesis, spectroscopic, thermal and magnetic characterization of novel spin-crossover iron(II) complexes with 4-cyclopropyl-1,2,4-triazole

  摘要：

  The new bidentate ligand 4-cyclopropyl-1,2,4-triazole (4-C(3)trz) has been synthesized and used for preparing 1D Fe(II) SCO compounds of the formula [Fe(4-C(3)trz)(3)](X)(2)center dot nH(2)O; where: X = BF4, n = 3 for compound (1) and X = ClO4, n = 2 for compound (2). The new complexes (1) and (2) were characterized using elemental analyses, IR-, mass spectroscopy and thermal analysis. The thermally induced spin-crossover behavior of the complexes was inspected by temperature dependent magnetic susceptibility (SQUID) and DSC measurements. The results of magnetic susceptibility (SQUID) and DSC showed abrupt and complete spin transition with a hysteresis loop T-1/2(up arrow) = 230/222, T-1/2(down arrow) = 221/208 K for complex (1) and T-1/2(up arrow) = 218/193, T-1/2(down arrow) = 202/183 K for complex (2) using SQUID/DSC, respectively. The enthalpy and entropy associated with the spin transition (ST) evaluated by DSC results were Delta H-trans = +21.6 and +20.4 kJ mol(-1) and Delta S-trans =+ 97.5 and + 105.5 J mol(-1) K-1 for the (1) and (2), respectively. (C) 2014 Elsevier B. V. All rights reserved.

  DOI：

  10.1016/j.ica.2014.04.017
• 作为产物：
  描述：

  N'-formyl-formohydrazonic acid ethyl ester 、 环丙胺 以 甲醇 为溶剂， 反应 20.0h， 以6.84 g的产率得到4-环丙基-4H-1,2,4-噻唑
  参考文献：
  名称：

  Synthesis, spectroscopic, thermal and magnetic characterization of novel spin-crossover iron(II) complexes with 4-cyclopropyl-1,2,4-triazole

  摘要：

  The new bidentate ligand 4-cyclopropyl-1,2,4-triazole (4-C(3)trz) has been synthesized and used for preparing 1D Fe(II) SCO compounds of the formula [Fe(4-C(3)trz)(3)](X)(2)center dot nH(2)O; where: X = BF4, n = 3 for compound (1) and X = ClO4, n = 2 for compound (2). The new complexes (1) and (2) were characterized using elemental analyses, IR-, mass spectroscopy and thermal analysis. The thermally induced spin-crossover behavior of the complexes was inspected by temperature dependent magnetic susceptibility (SQUID) and DSC measurements. The results of magnetic susceptibility (SQUID) and DSC showed abrupt and complete spin transition with a hysteresis loop T-1/2(up arrow) = 230/222, T-1/2(down arrow) = 221/208 K for complex (1) and T-1/2(up arrow) = 218/193, T-1/2(down arrow) = 202/183 K for complex (2) using SQUID/DSC, respectively. The enthalpy and entropy associated with the spin transition (ST) evaluated by DSC results were Delta H-trans = +21.6 and +20.4 kJ mol(-1) and Delta S-trans =+ 97.5 and + 105.5 J mol(-1) K-1 for the (1) and (2), respectively. (C) 2014 Elsevier B. V. All rights reserved.

  DOI：

  10.1016/j.ica.2014.04.017

文献信息

• 一种4-环丙基-4H-1,2,4-三氮唑合铁化合物及其制备方法
  申请人：中国科学院大连化学物理研究所

  公开号：CN107936063A

  公开（公告）日：2018-04-20

  本发明提供一种4‑环丙基‑4H‑1,2,4‑三氮唑合铁化合物及其制备方法，属于分子基磁性材料领域。配置1‑2mol/L Fe(ClO4)2的水溶液，并置于试管下层，随后缓缓滴入甲醇与水体积比1～0.6：1的混合溶剂作为缓冲层，接着将1‑3mol/L4‑环丙基‑4H‑1,2,4‑三氮唑的甲醇溶液置于试管最上层，4‑环丙基‑4H‑1,2,4‑三氮唑与Fe( )2的摩尔比为1.5～0.56:1；最后用封口膜封口并置于室温下，两周后即可得到淡黄色的块状单晶。本发明反应操作简便易行；反应产率高，所得产品纯度高；本发明所采用的配体生产成本低，利于应用化生产。