3-(2-chlorophenyl)-4-(3-hydroxypropyl)-1H-1,2,4-triazole-5-thione | 849587-34-4

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 英文名称: 3-(2-chlorophenyl)-4-(3-hydroxypropyl)-1H-1,2,4-triazole-5-thione
• CAS: 849587-34-4
• 化学式: C₁₁H₁₂ClN₃OS
• 分子量: 269.755
• InChiKey: NCGCHGYBGOEFSG-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.27
• 重原子数：
  17.0
• 可旋转键数：
  4.0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.27
• 拓扑面积：
  50.94
• 氢给体数：
  2.0
• 氢受体数：
  5.0

反应信息

• 作为反应物：
  描述：

  3-(2-chlorophenyl)-4-(3-hydroxypropyl)-1H-1,2,4-triazole-5-thione 在 PPA 作用下， 反应 2.0h， 以90%的产率得到3-(2-chlorophenyl)-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3]thiazine
  参考文献：
  名称：

  Synthesis and Tuberculostatic Activity of 1,3-Thiazacycloalkyl[3,2-b]-1,2,4-triazoles

  摘要：

  The 4-hydroxyalkyl-1,2,4-triazole-3-thiones cyclization allowed its to work out the effective method of 1,3-thiazacycloalkyl[3,2-b]-1,2,4-triazoles synthesis. Some of the compounds that were obtained were tested for their tuberculostatic activity.

  DOI：

  10.1080/104265090968244
• 作为产物：
  描述：

  2-氯苯甲酰肼 在 氢氧化钾 作用下， 以 乙醇 为溶剂， 反应 3.0h， 生成 3-(2-chlorophenyl)-4-(3-hydroxypropyl)-1H-1,2,4-triazole-5-thione
  参考文献：
  名称：

  New Method of 4,5-Disubstituted 1,2,4-triazolo-3-thiones Synthesis

  摘要：

  A universal method of 4,5-disubstituted S-triazolo-3-thiones synthesis from methyl esters of arylothiocarbazoic acids and some primary amines is presented.

  DOI：

  10.1080/104265090508217

文献信息

• Synthesis and Tuberculostatic Activity of 2-(4,5-Disubstituted-[1,2,4] triazol-3-ylsulphanyl)-<i>N</i>-phenyl-acetamides
  作者：Barbara Milczarska、Henryk Foks、Marcin Łańcucki、Andrzej Fruziński、Marek L. Główka、Zofia Zwolska、Ewa Augustynowicz-Kopeć

  DOI：10.1080/10426500601160736

  日期：2007.4.19

  The activity of the SH group of the new 4,5-disubstituted 1,2,4-triazol-3-thiole derivatives obtained earlier(1) was used in the reactions with 2-chloro-N-phenylacetamides. The structures of the products obtained were determined by means of H-1 NMR spectroscopy and X-ray diffraction. Tuberculostatic activity of the starting triazolothioles and of their S-substituted derivatives was tested in vitro, and the minimum growth inhibiting concentration values obtained were within 12.5-100 mu g/mL.