3-[(4-氯苯甲基)硫代]-1H-1,2,4-三唑 | 134796-34-2

• 分子结构分类: 有机化合物 - 有机硫化合物 - 硫醚类
• 中文名称: 3-[(4-氯苯甲基)硫代]-1H-1,2,4-三唑
• 中文别名: 3-[(4-氯苄基)硫代]-1H-1,2,4-三唑
• 英文名称: 3-(4-Chloro-benzylsulfanyl)-4H-[1,2,4]triazole
• 英文别名: 5-[(4-chlorophenyl)methylsulfanyl]-1H-1,2,4-triazole
• CAS: 134796-34-2
• 化学式: C₉H₈ClN₃S
• mdl: MFCD01211119
• 分子量: 225.702
• InChiKey: IPYLPWUQKVUWGY-UHFFFAOYSA-N

物化性质

• 稳定性/保质期：

  如果按照规格使用和储存，则不会分解，没有已知的危险反应。避免与氧化物接触。

计算性质

• 辛醇/水分配系数(LogP)：
  3
• 重原子数：
  14
• 可旋转键数：
  3
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.111
• 拓扑面积：
  66.9
• 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：

  3-[(4-氯苯甲基)硫代]-1H-1,2,4-三唑 、 N,N-二乙基氯甲酰胺 以85%的产率得到
  参考文献：
  名称：

  JELICH, KLAUS;SCHMIDT, ROBERT R.;SANTEL, HANS-JOACHIM;LURSSEN, KLAUS

  摘要：

  DOI：
• 作为产物：
  描述：

  3-巯基-1,2,4-三氮唑 、 4-氯氯苄 在 sodium 作用下， 以 甲醇 、 乙二醇二甲醚 为溶剂， 反应 2.17h， 以80%的产率得到3-[(4-氯苯甲基)硫代]-1H-1,2,4-三唑
  参考文献：
  名称：

  Synthesis and antimycobacterial activity of 1,2,4-triazole 3-benzylsulfanyl derivatives

  摘要：

  Series of 3-benzylsulfanyl derivatives of 1,2,4-triazole and 4-methyl-1,2,4-triazole were synthesized by alkylation of starting triazole-3-thiol with appropriately substituted benzyl halide. All members of the set were evaluated for in vitro antimycobacterial activity against Mycobacterium tuberculosis, M. avium, and two strains of M. kansasii. The activities were expressed as the minimum inhibitory concentration. The compounds exhibited only a moderate or slight antimycobacterial activity. Minimum inhibitory concentrations fall into a range of 32->1000 micromol/l. The most active substances bear two nitro groups or a thioamide group on the benzyl moiety. As regards the cytotoxicity effect, the evaluated compounds can be considered as moderately toxic.

  DOI：

  10.1016/j.farmac.2004.01.006

文献信息

• Synthesis of novel 1,3-substituted 1<i>H</i>-[1,2,4]-triazole-3-thiol derivatives
  作者：Karine A. Eliazyan、Lusya V. Shahbazyan、Vergine A. Pivazyan、Emma A. Ghazaryan、Aleksandr P. Yengoyan

  DOI：10.1002/hc.20565

  日期：——

  By means of regioselective S-alkylation of 1H-1,2,4-triazole-3-thiol (1), a series of S-substituted derivatives 2a-j were synthesized. In certain conditions, the reaction of 2 with arylsulfochlorides, arylisocyanates, and quaternary ammonium salts of azines corresponding compounds were obtained 1-arylsulfonyl- (3a-d), 1-arylcarbonamido- (4a,b), and 1-azinyl-1,2,4- (6a-p) triazoles. Structures of compounds

  通过1H-1,2,4-三唑-3-硫醇(1)的区域选择性S-烷基化，合成了一系列S-取代的衍生物2a-j。在一定条件下，2与芳基磺酰氯、芳基异氰酸酯和吖嗪类季铵盐反应得到1-芳基磺酰基-(3a-d)、1-芳基碳酰氨基-(4a,b)和1-吖嗪基-1， 2,4- (6a-p) 三唑。化合物的结构由 1 H NMR 和元素分析证实。© 2010 Wiley Periodicals, Inc. 杂原子化学 20:405–410, 2009; 在线发表于 Wiley InterScience (www.interscience.wiley.com)。DOI 10.1002/hc.20565
• Substituierte Carbamoyltriazole
  申请人：BAYER AG

  公开号：EP0422369A2

  公开（公告）日：1991-04-17

  Neue substituierte Carbamoyltriazole, der allgemeinen Formel (I), Verfahren zu ihrer Herstellung und ihre Verwendung als Herbizide.

  通式(I)的新取代氨基甲酰三唑、其制备工艺及其作为除草剂的用途。
• INHIBITION OF CELL PROLIFERATION
  申请人：Sebti M. Said

  公开号：US20070254318A1

  公开（公告）日：2007-11-01

  The disclosed modulators of Rb:Raf-1 interactions are potent, selective disruptors of Rb:Raf-1 binding, with IC 50 values ranging from 80 nM to 500 nM. Further, these compounds are surprisingly effective in inhibiting a wide variety of cancer cells, including osteosarcoma, epithelial lung carcinoma, non-small cell lung carcinoma, three different pancreatic cancer cell lines, two different glioblastoma cell lines, metastatic breast cancer, melanoma, and prostate cancer. Moreover, the disclosed compounds effectively disrupt angiogenesis and significantly inhibited tumors in nude mice derived from human epithelial lung carcinoma tumors. Accordingly, the disclosed compounds, pharmaceutical compositions comprising the compounds, methods of inhibiting cell proliferation, methods of treating subjects with cancer, and methods of preparing the disclosed compounds are provided.
• PEPTIDOMIMETIC MODULATORS OF CELL ADHESION
  申请人：Gour J. Barbara

  公开号：US20080081831A1

  公开（公告）日：2008-04-03

  Peptidomimetics of cyclic peptides, and compositions comprising such peptidomimetics are provided. The peptidomimetics have a three-dimensional structure that is substantially similar to a three-dimensional structure of a cyclic peptide that comprises a cadherin cell adhesion recognition sequence HAV. Methods for using such peptidomimetics for modulating cadherin-mediated cell adhesion in a variety of contexts are also provided.
• Bmp Gene and Fusion Protein
  申请人：Hidaka Chisa

  公开号：US20080260829A1

  公开（公告）日：2008-10-23

  This invention relates to BMP fusion genes, BMP fusion proteins. The invention further relates to methods for treatment using BMP fusion genes and BMP fusion proteins. Additionally, the invention relates to BMP fusion gene and BMP fusion protein pharmaceutical compositions.