4-(2,4-dichlorobenzylideneamino)-5-methyl-3-thioxo-2H-1,2,4-triazine

• 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: 4-(2,4-dichlorobenzylideneamino)-5-methyl-3-thioxo-2H-1,2,4-triazine
• 英文别名: 4-{[(E)-(2,4-dichlorophenyl)methylidene]amino}-5-methyl-4H-1,2,4-triazole-3-thiol；4-[(E)-(2,4-dichlorophenyl)methylideneamino]-3-methyl-1H-1,2,4-triazole-5-thione
• 化学式: C₁₀H₈Cl₂N₄S
• 分子量: 287.172
• InChiKey: IJIUGXMEYGGTJC-WLRTZDKTSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.9
• 重原子数：
  17
• 可旋转键数：
  2
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.1
• 拓扑面积：
  72.1
• 氢给体数：
  1
• 氢受体数：
  3

反应信息

• 作为产物：
  描述：

  2,4-二氯苯甲醛 、 4-氨基-5-甲基-4H-3-巯基-1,2,4-三唑 反应 0.07h， 以82%的产率得到4-(2,4-dichlorobenzylideneamino)-5-methyl-3-thioxo-2H-1,2,4-triazine
  参考文献：
  名称：

  Solvent-Free Microwave Synthesis of (Aryland Heteroaryl-methylene)-amino Derivatives of 4-Amino-6-methyl-5-oxo-3-thioxo-2H-1,2,4-triazine and 4-Amino-5-methyl-3-thioxo-2H-1,2,4-triazole: Crystal Structure of 6-Methyl-4-(3-nitrobenzylideneamino)5-oxo-3-thioxo-2H-1,2,4-triazine

  摘要：

  The reaction of 4-amino-6-methyl-5-oxo-3-thioxo-2H-1,2,4-triazine, (AMTTO, [1]), and 4-amino-5-methyl-3-thioxo-2H-1,2,4-triazole, (AMT, [2]), with various aldehydes under classical heating and microwave irradiation in a solvent-free system resulted in the formation of the corresponding imines 3a-e and 4a-d. The compounds were characterized by their spectroscopic data and elemental analysis. Compound 3a was also characterized by X-ray diffraction studies. Crystal data for 3a at -80 degrees C: triclinic, space group P-1, a = 796.7(2), b = 844.8(2), c = 1073.1(2) pm, alpha = 88.44(2)degrees, beta = 76.59(2)degrees, gamma = 63.42(2)degrees, Z = 2.

  DOI：

  10.1080/10426500601047461