2-methyl-7-phenyl-3,5-dithioxo-3,4,5,6-tetrahydro-2H-1,2,4-triazepine | 170033-45-1

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: 2-methyl-7-phenyl-3,5-dithioxo-3,4,5,6-tetrahydro-2H-1,2,4-triazepine
• 英文别名: 2-Methyl-7-phenyl-2H-1,2,4-triazepine-3,5(4H,6H)-dithione；2-methyl-7-phenyl-6H-1,2,4-triazepine-3,5-dithione
• CAS: 170033-45-1
• 化学式: C₁₁H₁₁N₃S₂
• 分子量: 249.36
• InChiKey: BTWVMEPDGHAFQQ-UHFFFAOYSA-N

物化性质

• 沸点：
  355.3±25.0 °C(Predicted)
• 密度：
  1.31±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2.2
• 重原子数：
  16
• 可旋转键数：
  1
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.18
• 拓扑面积：
  91.8
• 氢给体数：
  1
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  溴甲烷 、 2-methyl-7-phenyl-3,5-dithioxo-3,4,5,6-tetrahydro-2H-1,2,4-triazepine 在 sodium hydroxide 、 苄基三乙基氯化铵 作用下， 以 苯 为溶剂， 反应 6.0h， 以90%的产率得到2-Methyl-3,5-bis-methylsulfanyl-7-phenyl-2H-[1,2,4]triazepine
  参考文献：
  名称：

  新型双杂环三氮杂烷的区域选择性合成

  摘要：

  在相转移催化（PTC）条件下将二卤代烷烃缩合为1,2,4-三氮杂ze 1a提供了高效且容易地获得具有高区域选择性的双杂环三氮杂s的方法。在相同条件下，发现三氮杂庚酮1b在烷基化后降解，得到吡唑。

  DOI：

  10.1016/s0040-4039(97)00290-6
• 作为产物：
  描述：

  苯甲酰乙酸乙酯 在 diphosphorus pentasulfide 、 sodium 作用下， 以 异丙醇 、 乙腈 为溶剂， 生成 2-methyl-7-phenyl-3,5-dithioxo-3,4,5,6-tetrahydro-2H-1,2,4-triazepine
  参考文献：
  名称：

  2-Méthyl-7-phényl-3,5-dithioxo-3,4,5,6-tétrahydro-2H-1,2,4-triazépine

  摘要：

  The structure of the compound 2-methyl-7-phenyl-3,4,5,6-tetrahydro-2H- 1,2,4-triazepine-3,5-dithione consists of (C11H11N3S2)(2) dimers, Asymmetric units are dimerized through two N-H ... S hydrogen bonds [N ... S 3,302(2)Angstrom]. The cell contains four dimers linked in chains along the c axis by van der Waals contacts.

  DOI：

  10.1107/s0108270195001314

文献信息

• A new class of triazepine–ruthenium(II) complexes: synthesis, crystal structure and NMR spectroscopic properties
  作者：Mustapha Aitali、My Youssef Ait Itto*、Aisa Hasnaoui、Abdelkhalek Riahi、Abdellah Karim、Jean-Claude Daran*

  DOI：10.1016/s0022-328x(00)00680-x

  日期：2001.1

  Two unprecedented three-dimensional ruthenium(II) complexes I and II derived from 2-methyl-5-oxo-7-phenyl-3-thioxo-3,4,5,6 tetrahydro-2H-1,2,4-triazepine (HTAZO) and 2-methyl-7-phenyl-3,5-dithioxo-3,4,5, 6-tetrahydro-2H-1,2,4-triazepine (H(2)TAZS) have been prepared by the reaction of these triazepines with [Ru(p-cymene)Cl-2](2) in the presence of triethylamine. NMR spectroscopic and X-ray diffraction studies of the structures of the resulting complexes reveal different behavior of HTAZO and H(2)TAZS in the coordination process. (C) 2001 Published by Elsevier Science B.V. All rights reserved.
• Regioselective synthesis of new biheterocyclic triazepines
  作者：My.Y. Ait Itto、A. Hasnaoui、A. Riahi、J.-P. Lavergne

  DOI：10.1016/s0040-4039(97)00290-6

  日期：1997.3

  Condensation of dihaloalkanes to 1,2,4-triazepine 1a in the Phase Transfer Catalysis (P.T.C.) conditions provides efficient and facile access to biheterocyclic triazepines with high regioselectivity. In the same conditions, the triazepinone 1b has been found to degradate after alkylation to give pyrazoles.

  在相转移催化（PTC）条件下将二卤代烷烃缩合为1,2,4-三氮杂ze 1a提供了高效且容易地获得具有高区域选择性的双杂环三氮杂s的方法。在相同条件下，发现三氮杂庚酮1b在烷基化后降解，得到吡唑。
• 2-Méthyl-7-phényl-3,5-dithioxo-3,4,5,6-tétrahydro-2H-1,2,4-triazépine
  作者：P. Toledano、M. Y. Ait Itto、A. Hasnaoui

  DOI：10.1107/s0108270195001314

  日期：1995.10.15

  The structure of the compound 2-methyl-7-phenyl-3,4,5,6-tetrahydro-2H- 1,2,4-triazepine-3,5-dithione consists of (C11H11N3S2)(2) dimers, Asymmetric units are dimerized through two N-H ... S hydrogen bonds [N ... S 3,302(2)Angstrom]. The cell contains four dimers linked in chains along the c axis by van der Waals contacts.