7H-6-Phenyl-3-phenylmethyl-s-triazolo<3,4-b><1,3,4>thiadiazine | 79074-64-9

• 分子结构分类: 有机化合物 - 有机硫化合物 - 硫醚类
• 英文名称: 7H-6-Phenyl-3-phenylmethyl-s-triazolo<3,4-b><1,3,4>thiadiazine
• 英文别名: 3-benzyl-6-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thidiazine；3-benzyl-6-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine；3-benzyl-6-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
• CAS: 79074-64-9
• 化学式: C₁₇H₁₄N₄S
• mdl: MFCD05087739
• 分子量: 306.391
• InChiKey: YYXXBSHGMSTXLV-UHFFFAOYSA-N

物化性质

• 熔点：
  120-121 °C(Solv: ethanol (64-17-5))
• 沸点：
  535.0±43.0 °C(Predicted)
• 密度：
  1.32±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  3.9
• 重原子数：
  22
• 可旋转键数：
  3
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.12
• 拓扑面积：
  68.4
• 氢给体数：
  0
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  7H-6-Phenyl-3-phenylmethyl-s-triazolo<3,4-b><1,3,4>thiadiazine 、 乙酸酐 反应 1.0h， 以84%的产率得到1-acetyl-3-benzyl-7-acetylsulfanyl-6-phenyl-1H-pyrazolo[5,1-c][1,2,4]triazole
  参考文献：
  名称：

  Pyrolytic desulfurization ring contraction of condensed thiadiazines as a general route towards pyrazoloazines and pyrazoloazoles with a bridgehead (ring junction) nitrogen atom

  摘要：

  Pyrolytic conversion of [1,2,4]triazino[3,4-b][1,3,4]thiadiazin-4-ones, [1,3,4]thiadiazino[2,3-b]quinazolin-10-ones and [1,2,4]triazolo[3,4-b][1,3,4]thiadiazines into their corresponding pyrazolo[5,1-c][1,2,4]triazin-4-ones, Pyrazolo[4,3-b]quinazolin-9-ones and pyrazolo[5,1-b][1,2,4]triazoles via desulfurization ring contraction is described. The starting condensed 1,3,4-thiadiazines were prepared from the corresponding readily available 4-amino-3-thioxo-1,2,4-triazin-5(4H)-ones, 3-amino-2,3-dihydro-2-thioxo-quinazolin-4(1H)-one and 4-amino-3(2H)-thioxo-1,2,4-triazoles upon reaction with the appropriate alpha-haloketones in two steps, or directly in one step in ethylpyridinium tetrafluoroborate (ionic liquid, IL). (C) 2008 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.tet.2008.08.067
• 作为产物：
  描述：

  2-溴苯乙酮 、 4-氨基-5-苄基-4H-1,2,4-三唑-3-硫醇 以84%的产率得到7H-6-Phenyl-3-phenylmethyl-s-triazolo<3,4-b><1,3,4>thiadiazine
  参考文献：
  名称：

  Dash, B.; Dora, E. K.; Panda, C. S., Indian Journal of Chemistry - Section B Organic and Medicinal Chemistry, 1981, vol. 20, # 5, p. 369 - 371

  摘要：

  DOI：

文献信息

• Eweiss, N. F.; Bahajaj, A. A., Journal of Heterocyclic Chemistry, 1987, vol. 24, p. 1173 - 1182
  作者：Eweiss, N. F.、Bahajaj, A. A.

  DOI：——

  日期：——
• Dash, B.; Dora, E. K.; Panda, C. S., Indian Journal of Chemistry - Section B Organic and Medicinal Chemistry, 1981, vol. 20, # 5, p. 369 - 371
  作者：Dash, B.、Dora, E. K.、Panda, C. S.

  DOI：——

  日期：——
• DASH, B.;DORA, E. K.;PANDA, C. S., INDIAN J. CHEM., 1981, 20, N 5, 369-371
  作者：DASH, B.、DORA, E. K.、PANDA, C. S.

  DOI：——

  日期：——
• EWEISS, N. F.;BAHAJAJ, A. A., J. HETEROCYCL. CHEM., 24,(1987) N 4, 1173-1182
  作者：EWEISS, N. F.、BAHAJAJ, A. A.

  DOI：——

  日期：——
• Pyrolytic desulfurization ring contraction of condensed thiadiazines as a general route towards pyrazoloazines and pyrazoloazoles with a bridgehead (ring junction) nitrogen atom
  作者：Yehia A. Ibrahim、Nouria A. Al-Awadi、Elizabeth John

  DOI：10.1016/j.tet.2008.08.067

  日期：2008.11

  Pyrolytic conversion of [1,2,4]triazino[3,4-b][1,3,4]thiadiazin-4-ones, [1,3,4]thiadiazino[2,3-b]quinazolin-10-ones and [1,2,4]triazolo[3,4-b][1,3,4]thiadiazines into their corresponding pyrazolo[5,1-c][1,2,4]triazin-4-ones, Pyrazolo[4,3-b]quinazolin-9-ones and pyrazolo[5,1-b][1,2,4]triazoles via desulfurization ring contraction is described. The starting condensed 1,3,4-thiadiazines were prepared from the corresponding readily available 4-amino-3-thioxo-1,2,4-triazin-5(4H)-ones, 3-amino-2,3-dihydro-2-thioxo-quinazolin-4(1H)-one and 4-amino-3(2H)-thioxo-1,2,4-triazoles upon reaction with the appropriate alpha-haloketones in two steps, or directly in one step in ethylpyridinium tetrafluoroborate (ionic liquid, IL). (C) 2008 Elsevier Ltd. All rights reserved.