5,5'-(1,4-phenylene)bis(1H-1,2,4-triazole-3-thiol) | 7271-31-0

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 英文名称: 5,5'-(1,4-phenylene)bis(1H-1,2,4-triazole-3-thiol)
• 英文别名: 5,5'-benzene-1,4-diylbis(1H-1,2,4-triazole-3-thiol)
• CAS: 7271-31-0
• 化学式: C₁₀H₈N₆S₂
• 分子量: 276.3
• InChiKey: XKXUZRYCZIRLNA-UHFFFAOYSA-N

物化性质

• 熔点：
  >260 °C
• 沸点：
  397.9±52.0 °C(Predicted)
• 密度：
  1.79±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  1.4
• 重原子数：
  18
• 可旋转键数：
  2
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  137
• 氢给体数：
  4
• 氢受体数：
  2

反应信息

• 作为反应物：
  描述：

  5,5'-(1,4-phenylene)bis(1H-1,2,4-triazole-3-thiol) 、 硫酸二甲酯 在 potassium hydroxide 作用下， 以 水 为溶剂， 反应 0.5h， 以75%的产率得到5,5;'-benzene-1,4-diylbis[1-methyl-3-(methylsulfanyl)-1H-1,2,4-triazole]
  参考文献：
  名称：

  Datoussaid, Yazid; Othman, Adil A.; Kirsch, Gilbert, South African Journal of Chemistry, 2012, vol. 65, p. 30 - 35

  摘要：

  DOI：
• 作为产物：
  描述：

  benzene-1,4-dicarboxylic acid bis<2-(aminothioxomethyl)hydrazide> 在 甲醇 、 sodium methylate 、 potassium hydroxide 作用下， 以 乙醇 为溶剂， 反应 20.0h， 以7.5 g的产率得到5,5'-(1,4-phenylene)bis(1H-1,2,4-triazole-3-thiol)
  参考文献：
  名称：

  Datoussaid, Yazid; Othman, Adil A.; Kirsch, Gilbert, South African Journal of Chemistry, 2012, vol. 65, p. 30 - 35

  摘要：

  DOI：

文献信息

• Synthesis and Mesomorphic Behavior of Some Novel Compounds Containing 1,3,4-Thiadiazole and 1,2,4-Triazole Rings
  作者：Jumbed H. Tomma、Ivan H. Rou'il、Amar H. Al-Dujaili

  DOI：10.1080/15421400802697160

  日期：2009.3.19

  Two new mesogenic homologous series of liquid crystalline compounds containing 1,2,4-triazole and 1,3,4-thiadiazole in the molecule viz. 1,4-bis3-[2-(4-alkoxy-benzelideneamino)-1,3,4-thiadiazole-5-ethylenethio] 1,2,4-triazole-5-yl} phenyl and 5-(4-methoxyphenyl)-3-[2-(4-n-xybenzelidenamino)-1,3,4-thiadiazole-5-methylenethio]-1,2,4-triazole were synthesized by many step procedures. Both series have been characterized by elemental analysis, FT-IR, mass spectrometry, H-1-NMR, and C-13-NMR. Phase transition temperature and the thermal parameters were obtained from differential scanning calorimetery (DSC). The texture observations were performed under hot-stage polarizing optical microscopy (POM). All compounds of the first series exhibited an enantiotropic nematic mesophase. The first compound of the second series exhibited an enantiotropic nematic mesophase, and that with propyloxy terminal substituent shows one enantiotropic nematic phase on heating and a monotropic smectic A (SmA) phase on cooling, while the last two homologues exhibit a monotropic SmA phase. In contrast, the compound with an ethoxy terminal substituent does not show any liquid crystalline properties. The mesomorphic behavior has been analyzed in terms of structural property relationship.
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