1-间甲苯-1H-四唑-5-硫醇 | 41401-38-1

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 中文名称: 1-间甲苯-1H-四唑-5-硫醇
• 英文名称: 1-m-tolyl-tetrazoline-5-thione
• 英文别名: 1-m-tolyl-1,4-dihydro-tetrazole-5-thione；1-(m-Tolyl)-5-thioxo-4,5-dihydro-1H-tetrazol；1-m-Tolyl-1H-tetrazole-5-thiol；1-(3-methylphenyl)-2H-tetrazole-5-thione
• CAS: 41401-38-1
• 化学式: C₈H₈N₄S
• mdl: MFCD01239706
• 分子量: 192.244
• InChiKey: KGKMQZXVDKMKRL-UHFFFAOYSA-N

物化性质

• 熔点：
  173 °C
• 沸点：
  278.4±33.0 °C(Predicted)
• 密度：
  1.40±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  3.2
• 重原子数：
  13
• 可旋转键数：
  1
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.12
• 拓扑面积：
  72.1
• 氢给体数：
  1
• 氢受体数：
  3

安全信息

• 海关编码：
  2933990090

反应信息

• 作为反应物：
  描述：

  五氯化钽 、 1-间甲苯-1H-四唑-5-硫醇 在 NaOH 作用下， 以 甲醇 为溶剂， 生成
  参考文献：
  名称：

  Pandey, R N; Choudhary, L M Roy; Sharma, Pramila, Indian Journal of Chemistry, Section A: Inorganic, Physical, Theoretical and Analytical, 1993, vol. 32, # 5, p. 450 - 453

  摘要：

  DOI：
• 作为产物：
  描述：

  3-甲基苯基氨基硫脲 在 盐酸 、 sodium hydroxide 、 sodium nitrate 作用下， 以 水 为溶剂， 反应 1.17h， 生成 1-间甲苯-1H-四唑-5-硫醇
  参考文献：
  名称：

  Cowper; Astik; Thaker, Journal of the Indian Chemical Society, 1981, vol. 58, # 11, p. 1087 - 1088

  摘要：

  DOI：

文献信息

• Synthesis, Anti-Inflammatory Properties and Molecular Docking of 2-(5-Aryltetrazol-2-yl)-and 2-(1H-Tetrazol-5-ylsulphanyl)-N-Thiazol-2-ylacetamides
  作者：T. I. Chaban、V. T. Foliush、V. V. Ogurtsov、V. S. Matiychuk

  DOI：10.1134/s1068162021040051

  日期：2021.7

  5-mercaptotetrazoles 2-(5-aryltetrazol-2-yl)- and 2-(1H-tetrazol-5-ylsulfanyl)-N-thiazol-2-ylacetamides were prepared. The study of the anti-inflammatory properties of the synthesized compounds was carried out. Compounds have been identified, whose activity exceeds the reference drug ibuprofen. Molecular docking to cyclooxygenase-1 and cyclooxygenase-2 was carried out and it was shown that 2-[1-(2,5-dimet

  摘要—— 通过氯代乙酰氨基噻唑与5-芳基四唑和5-巯基四唑的反应，制备了2-(5-芳基四唑-2-基)-和2-( 1H-四唑-5-基硫烷基) -N-噻唑-2-基乙酰胺。对合成化合物的抗炎特性进行了研究。已鉴定出活性超过参考药物布洛芬的化合物。与环氧合酶-1和环氧合酶-2进行分子对接，结果表明2-[1-(2,5-二甲基苯基) -1H-四唑-5-基硫烷基] -N-噻唑-2-基乙酰胺具有对环氧合酶活性中心的亲和力最高。
• New Groups of Potential Antituberculotics: 5-Alkylthio-1-aryltetrazoles
  作者：Karel Waisser、Jiří Kuneš、Alexandr Hrabálek、Miloš Macháček、Želmíra Odlerová

  DOI：10.1135/cccc19960791

  日期：——

  A series of 5-alkylthio-1-aryltetrazoles 1-14 was prepared by alkylation of the corresponding 1-aryltetrazole-5-thiols with alkyl bromides in the cyclohexane-aqueous potassium hydroxide system. The new compounds were evaluated for their activity against Mycobacterium tuberculosis, M. kansasii, M. avium and M. fortuitum. The effects of aryl and alkyl fragments on minimum inhibitory concentrations (MIC) against M. tuberculosis and M. kansasii were analyzed by Free-Wilson method. On basis of calculated fragment contributions, 5-butylthio-1-(3,4-dimethylphenyl)tetrazole (15) was predicted to be the most antimycobacterially active derivative in the present series studied and its activity was verified experimentally. MIC values of 30 μmol l^-1 and 61 μmol l^-1 were obtained for its activity against M. tuberculosis and M. kansasii, respectively.

  一系列5-烷基硫基-1-芳基四唑1-14通过在环己烷-水合氢氧化钾体系中，用烷基溴代烷基化相应的1-芳基四唑-5-硫醇制备而成。对这些新化合物进行了评估，以了解它们对结核分枝杆菌、堪萨斯分枝杆菌、埃及分枝杆菌和偶发分枝杆菌的活性。通过Free-Wilson方法分析芳基和烷基片段对最小抑菌浓度（MIC）对结核分枝杆菌和堪萨斯分枝杆菌的影响。根据计算的片段贡献，预测5-丁基硫基-1-（3,4-二甲基苯基）四唑（15）是目前研究中最具抗分枝杆菌活性的衍生物，其活性得到了实验验证。其对结核分枝杆菌和堪萨斯分枝杆菌的MIC值分别为30 μmol L-1和61 μmol L-1。
• Modulation of 11β-hydroxysteroid dehydrogenase type 1 activity by 1,5-substituted 1H-tetrazoles
  作者：Scott P. Webster、Margaret Binnie、Kirsty M.M. McConnell、Karen Sooy、Peter Ward、Michael F. Greaney、Andy Vinter、T. David Pallin、Hazel J. Dyke、Matthew I.A. Gill、Ines Warner、Jonathan R. Seckl、Brian R. Walker

  DOI：10.1016/j.bmcl.2010.04.055

  日期：2010.6

  Inhibitors of 11 beta-hydroxysteroid dehydrogenase (11 beta-HSD1) show promise as drugs to treat metabolic disease and CNS disorders such as cognitive impairment. A series of 1,5-substituted 1H-tetrazole 11 beta-HSD1 inhibitors has been discovered and chemically modified. Compounds are selective for 11 beta-HSD1 over 11 beta-HSD2 and possess good cellular potency in human and murine 11 beta-HSD1 assays. A range of in vitro stabilities are observed in human liver microsome assays. (C) 2010 Elsevier Ltd. All rights reserved.
• WO2007/29021
  申请人：——

  公开号：——

  公开（公告）日：——
• Pandey, R. N.; Kumar, Shashi Kant, Journal of the Indian Chemical Society, 1993, vol. 70, p. 563 - 564
  作者：Pandey, R. N.、Kumar, Shashi Kant

  DOI：——

  日期：——