5-甲基-4-(4-甲基苯基)-4H-1,2,4-三唑-3-基氢硫化物 | 149747-23-9

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 中文名称: 5-甲基-4-(4-甲基苯基)-4H-1,2,4-三唑-3-基氢硫化物
• 英文名称: 5-methyl-4-(4-methylphenyl)-4H-1,2,4-triazole-3-thiol
• 英文别名: 3-methyl-4-(4-methylphenyl)-1H-1,2,4-triazole-5-thione
• CAS: 149747-23-9
• 化学式: C₁₀H₁₁N₃S
• mdl: MFCD02741072
• 分子量: 205.283
• InChiKey: AMEOKRGVIFDWLE-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.9
• 重原子数：
  14
• 可旋转键数：
  1
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.2
• 拓扑面积：
  59.7
• 氢给体数：
  1
• 氢受体数：
  2

安全信息

• 危险等级：
  IRRITANT
• 海关编码：
  2933990090

反应信息

• 作为反应物：
  描述：

  5-甲基-4-(4-甲基苯基)-4H-1,2,4-三唑-3-基氢硫化物 以86%的产率得到
  参考文献：
  名称：

  BANY, T.;OTTO, T., ANN. UMCS, 1982, 37, 101-109

  摘要：

  DOI：
• 作为产物：
  描述：

  4-4-甲苯基-3-胺基硫脲 在 吡啶 、 sodium hydroxide 作用下， 以 氯仿 为溶剂， 反应 8.0h， 生成 5-甲基-4-(4-甲基苯基)-4H-1,2,4-三唑-3-基氢硫化物
  参考文献：
  名称：

  Synthesis and biological evaluations of sulfanyltriazoles as novel HIV-1 non-nucleoside reverse transcriptase inhibitors

  摘要：

  A novel sulfanyltriazole was discovered as an HIV-1 non-nucleoside reverse transcriptase inhibitor via HTS using a cell-based assay. Chemical modifications and molecular modeling studies were carried out to establish its SAR and understand its interactions with the enzyme. These modifications led to the identification of sulfanyltriazoles with low nanomolar potency for inhibiting HIV-1 replication and promising activities against selected NNRTI resistant mutants. These novel and potent sulfanyltriazoles could serve as advanced leads for further optimization. (c) 2006 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2006.05.096

文献信息

• Discovery of a New Drug-like Series of OGT Inhibitors by Virtual Screening
  作者：Elena M. Loi、Tihomir Tomašič、Cyril Balsollier、Kevin van Eekelen、Matjaž Weiss、Martina Gobec、Matthew G. Alteen、David J. Vocadlo、Roland J. Pieters、Marko Anderluh

  DOI：10.3390/molecules27061996

  日期：——

  of serious human pathologies, such as diabetes and cancer. However, the limited availability of potent and selective inhibitors hinders the validation of this potential therapeutic target. To explore new chemotypes that target the active site of OGT, we performed virtual screening of a large library of commercially available compounds with drug-like properties. We purchased samples of the most promising

  O -GlcNAcylation 是一种重要的翻译后修饰，由酶O -β- N安装-乙酰-d-氨基葡萄糖转移酶（OGT）。调节这种酶对于更好地了解其在严重的人类疾病（如糖尿病和癌症）发展中的作用非常有价值。然而，有效和选择性抑制剂的有限可用性阻碍了对这种潜在治疗靶点的验证。为了探索针对 OGT 活性位点的新化学型，我们对具有药物样特性的大型商用化合物库进行了虚拟筛选。我们购买了最有希望的虚拟命中的样本，并使用酶分析来识别真正的线索。通过生成一个小型衍生物库来探索最佳鉴定的 OGT 抑制剂的构效关系。我们的最佳作品展示了一种新型尿苷模拟支架，并用 IC 抑制了重组酶50值为 7 µM。当前的成功代表了设计和开发一组新的 OGT 抑制剂的绝佳起点，这可能证明对探索 OGT 的生物学有用。
• Antimicrobial and Physicochemical Characterizations of Thiosemicarbazide and <i>S</i>-Triazole Derivatives
  作者：Edyta Kuśmierz、Agata Siwek、Urszula Kosikowska、Anna Malm、Tomasz Plech、Andrzej Wróbel、Monika Wujec

  DOI：10.1080/10426507.2014.902831

  日期：2014.10.3

  GRAPHICAL ABSTRACT Abstract Two series of thiosemicarbazide derivatives and three series of s-triazole derivatives have been synthesized. All of these compounds were tested for their in vitro antibacterial activity against Gram-positive and Gram-negative bacterial strains. Among tested thiosemicarbazide derivatives, the best bioactivity was detected for two 1-formylthiosemicarbazides with 3-/4-tolyl

  图形摘要摘要已合成了两个系列氨基硫脲衍生物和三个系列的s-三唑衍生物。测试了所有这些化合物对革兰氏阳性和革兰氏阴性细菌菌株的体外抗菌活性。在测试的氨基硫脲衍生物中，检测到两种具有 3-/4-甲苯基取代（1 l，1 m）的 1-甲酰氨基硫脲的最佳生物活性（MIC 范围在 31.25 和 250 μg/mL 之间）。所有测试的 s-三唑衍生物的抗菌活性都低于它们的无环前体。
• Oxime derivatives and their use in photopolymerizable compositions for colour filters
  申请人：FUJIFILM Corporation

  公开号：EP2105443A1

  公开（公告）日：2009-09-30

  The present invention provides a compound represented by the following Formula (1): wherein R, Y1 and Z each independently represent a monovalent substituent, n1 represents an integer of 0 to 4, Y1 and Z may be bound to each other to form a ring, and A represents a divalent linking group.

  本发明提供了由下式（1）表示的化合物： 其中 R、Y1 和 Z 各自独立地代表一价取代基，n1 代表 0 至 4 的整数，Y1 和 Z 可相互结合形成环，A 代表二价连接基团。
• Tri-substituted triazoles as potent non-nucleoside inhibitors of the HIV-1 reverse transcriptase
  作者：Martha De La Rosa、Hong Woo Kim、Esmir Gunic、Cheryl Jenket、Uyen Boyle、Yung-hyo Koh、Ilia Korboukh、Matthew Allan、Weijian Zhang、Huanming Chen、Wen Xu、Shahul Nilar、Nanhua Yao、Robert Hamatake、Stanley A. Lang、Zhi Hong、Zhijun Zhang、Jean-Luc Girardet

  DOI：10.1016/j.bmcl.2006.06.048

  日期：2006.9

  A new series of 1,2,4-triazoles was synthesized and tested against several NNRTI-resistant HIV-1 isolates. Several of these compounds exhibited potent antiviral activities against efavirenz- and nevirapine-resistant viruses, containing K103N and/or Y181C mutations or Y188L mutation. Triazoles were first synthesized from commercially available substituted phenylthio-semicarbazides, then from isothiocyanates, and later by condensing the desired substituted anilines with thiosemicarbazones. (c) 2006 Elsevier Ltd. All rights reserved.
• BANY, T.;GALEWICZ, K., ANN. UMCS, 1982, 37, 87-94
  作者：BANY, T.、GALEWICZ, K.

  DOI：——

  日期：——