3-methylsulfonyl-5-phenyl-1H-1,2,4-triazole | 118837-54-0

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 英文名称: 3-methylsulfonyl-5-phenyl-1H-1,2,4-triazole
• 英文别名: 3-methanesulfonyl-5-phenyl-1H-[1,2,4]triazole；3-Methansulfonyl-5-phenyl-1H-[1,2,4]triazol；5-methylsulfonyl-3-phenyl-1H-1,2,4-triazole
• CAS: 118837-54-0
• 化学式: C₉H₉N₃O₂S
• 分子量: 223.255
• InChiKey: IMRXKQSYYFNHIO-UHFFFAOYSA-N

物化性质

• 熔点：
  160 °C
• 沸点：
  469.1±28.0 °C(Predicted)
• 密度：
  1.384±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  1.2
• 重原子数：
  15
• 可旋转键数：
  2
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.11
• 拓扑面积：
  84.1
• 氢给体数：
  1
• 氢受体数：
  4

反应信息

• 作为产物：
  描述：

  1-acetyl-3-methylthio-5-phenyl-4,5-dihydro-1H-1,2,4-triazole 在 potassium permanganate 、 溶剂黄146 作用下， 反应 4.0h， 生成 3-methylsulfonyl-5-phenyl-1H-1,2,4-triazole
  参考文献：
  名称：

  Toyooka, Kouhei; Kubota, Seiju, Chemical and pharmaceutical bulletin, 1988, vol. 36, # 1, p. 96 - 106

  摘要：

  DOI：

文献信息

• 251. Compounds related to thiosemicarbazide. Part II. 1-Benzoylthiosemicarbazides
  作者：Eric Hoggarth

  DOI：10.1039/jr9490001163

  日期：——
• Preparation of 5-aryl-3-alkylthio-l,2,4-triazoles and corresponding sulfones with antiinflammatory–analgesic activity
  作者：Birsen Tozkoparan、Esra Küpeli、Erdem Yeşilada、Mevlüt Ertan

  DOI：10.1016/j.bmc.2006.11.029

  日期：2007.2

  In this study, a series of 5-aryl-3-alkylthio-1,2,4-triazoles and corresponding sulfones were prepared with the objective of developing better analgesic-antiinflammatory compounds with minimum ulcerogenic risk. The structures of the compounds were elucidated by spectral and elemental analysis. The compounds were assayed per os in mice for their antiinflammatory and analgesic activity as well as the ulcerogenic risk and acute toxicity. Several of these compounds showed significant activity. Alkylsulfone derivatives were found to be much more potent analgesic-antimflammatory agents than the corresponding alkylthio analogs. Compounds 9 and 11 were the most active of the series in both analgesic and antiinflammatory activity tests. In contrast to reference compound acetyl salicylic acid, these compounds did not induce gastric lesions in the stomach of experimental animals at the doses that exhibited analgesic/antiinflammatory activity. (c) 2006 Elsevier Ltd. All rights reserved.
• TOYOOKA, KOUHEI;KUBOTA, SEIJU, CHEM. AND PHARM. BULL., 36,(1988) N 1, 96-106
  作者：TOYOOKA, KOUHEI、KUBOTA, SEIJU

  DOI：——

  日期：——