3,5-dimethyl-4-phenyl-4H-[1,2,4]triazole | 13576-46-0

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 英文名称: 3,5-dimethyl-4-phenyl-4H-[1,2,4]triazole
• 英文别名: 3,5-dimethyl-4-phenyl-4H-1,2,4-triazole；3,5-dimethyl-4-phenyl-1,2,4-triazole；3,5-dimethyl-4-phenyl-4H-[1,2,4]triazole；3,5-Dimethyl-4-phenyl-4H-[1,2,4]triazol；3,5-Dimethyl-4-phenyl-1,2,4-triazol
• CAS: 13576-46-0
• 化学式: C₁₀H₁₁N₃
• 分子量: 173.217
• InChiKey: KFRXOTJMJOHTJS-UHFFFAOYSA-N

物化性质

• 熔点：
  235 °C
• 沸点：
  340.9±25.0 °C(Predicted)
• 密度：
  1.11±0.1 g/cm3(Temp: 20 °C; Press: 760 Torr)(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  1.9
• 重原子数：
  13
• 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：
  30.7
• 氢给体数：
  0
• 氢受体数：
  2

反应信息

• 作为反应物：
  描述：

  3,5-dimethyl-4-phenyl-4H-[1,2,4]triazole 、 丙酮 在 正丁基锂 作用下， 生成 3-(2-hydroxy-2-methyl-1-propyl)-5-methyl-4-phenyl-1,2,4-triazole
  参考文献：
  名称：

  Reiter, Lawrence A.; Berg, Gary E., Heterocycles, 1992, vol. 34, # 4, p. 771 - 780

  摘要：

  DOI：
• 作为产物：
  描述：

  硫代乙酰苯胺 、 乙酰肼 在 mercury(II) diacetate 作用下， 以 四氢呋喃 为溶剂， 以82%的产率得到3,5-dimethyl-4-phenyl-4H-[1,2,4]triazole
  参考文献：
  名称：

  Wu, Dong-Qing; He, Jian- Li; Wang, Jun-Ke, Journal of Chemical Research, 2006, # 5, p. 293 - 294

  摘要：

  DOI：

文献信息

• Triazole Derivative, Light-Emitting Element, Light-Emitting Device, and Electronic Device
  申请人：Nomura Hiroko

  公开号：US20090160324A1

  公开（公告）日：2009-06-25

  A substance having high excitation energy is provided. In particular, a substance having high triplet excitation energy is provided. Further, a light-emitting element, a light-emitting device, and an electronic device each having high emission efficiency and low driving voltage are provided. A triazole derivative to which an amino group is bonded is provided. In addition, a light-emitting element, a light-emitting device, and an electronic device each including the triazole derivative to which the amino group is bonded are provided.

  提供一种具有高激发能量的物质。特别地，提供一种具有高三重激发能量的物质。此外，提供具有高发射效率和低驱动电压的发光元件、发光装置和电子设备。提供一种氨基团结合的三唑衍生物。此外，提供包括氨基团结合的三唑衍生物的发光元件、发光装置和电子设备。
• Triazole derivative, and light-emitting device, and electronic device with the use of triazole derivative
  申请人：Nomura Hiroko

  公开号：US20080286607A1

  公开（公告）日：2008-11-20

  It is an object of the present invention to provide a novel triazole derivative. Further, it is another object of the present invention to provide a light-emitting element having high luminous efficiency with the use of the novel triazole derivative. Moreover, it is still another object of the present invention to provide a light-emitting device and electronic devices which have low power consumption. A light-emitting element having high luminous efficiency can be manufactured with the use of a triazole derivative which is a 1,2,4-triazole derivative, in which an aryl group or a heteroaryl group is bonded to each of 3-position, 4-position, and 5-position, and in which any one of the aryl group or heteroaryl group has a 9H-carbazol-9-yl group.

  本发明的一个目的是提供一种新颖的三唑衍生物。此外，本发明的另一个目的是利用这种新颖的三唑衍生物提供具有高发光效率的发光元件。此外，本发明的另一个目的是提供具有低功耗的发光装置和电子设备。利用一种1,2,4-三唑衍生物可以制造具有高发光效率的发光元件，其中芳基或杂环芳基分别连接到3位、4位和5位，并且芳基或杂环芳基中的任何一个具有9H-咔唑-9-基团。
• Efficient and Regiospecific One-Pot Synthesis of Substituted 1,2,4-Triazoles
  作者：Michael J. Stocks、David R. Cheshire、Rachel Reynolds

  DOI：10.1021/ol048863a

  日期：2004.8.1

  An efficient one-pot, three-component synthesis of substituted 1,2,4-triazoles has been developed, utilizing a wide range of substituted primary amines and acyl hydrazides.

  利用广泛的取代伯胺和酰肼，已经开发了一种有效的一锅三组分取代的1,2,4-三唑合成方法。
• HClO4-SiO2: An Efficient Reusable Catalyst for the Synthesis of 3,4,5-Trisubstituted 1,2,4-Triazoles Under Solvent-Free Conditions
  作者：Vidavalur Siddaiah、Gajula Mahaboob Basha、Rayavarapu Srinuvasarao、Santosh Kumar Yadav

  DOI：10.1007/s10562-011-0665-4

  日期：2011.10

  A series of 3,4,5-trisubstituted 1,2,4-triazoles have been synthesized from N3-substituted amidrazones and anhydrides using HClO4-SiO2 at 80 °C under solvent-free conditions. The products were obtained in excellent yields within 5–10 min. Therefore, the present method will be of wide application in organic chemistry and medicinal chemistry.Graphical Abstract

  在 80 °C 无溶剂条件下，使用 HClO4-SiO2 从 N3-取代脒腙和酸酐合成了一系列 3,4,5-三取代 1,2,4-三唑。在 5-10 分钟内以极好的收率获得产品。因此，本方法将在有机化学和药物化学中得到广泛应用。
• Electroluminescent materials grafted with charge transport moieties having graded ionization potential or electrophilic property and their application in light-emitting diodes
  申请人：Chen Show-An

  公开号：US20090066238A1

  公开（公告）日：2009-03-12

  This invention provides new electroluminescent materials such as a conjugated polymer or a phosphorescent organometallic complex, which are grafted with multiple charge transport moieties with graded ionization potential or electrophilic property. The charge transport moieties can be all hole transport moieties or all electron transport moieties. The emissive electroluminescent materials covering the full visible range can be prepared. Organic light emitting diodes prepared with these materials can be used as indicators, light source and display for cellular phones, digital camera, pager, portable computer, personal data acquisition (PDA), watch, hand-held videogame, and billboard, etc.

  该发明提供了新的电致发光材料，例如共轭聚合物或磷光有机金属配合物，它们被嫁接了多个带有分级电离势或亲电性的电荷传输基团。这些电荷传输基团可以全部是空穴传输基团或全部是电子传输基团。可以制备覆盖整个可见光范围的发光电致发光材料。使用这些材料制备的有机发光二极管可以用作手机、数码相机、寻呼机、便携式电脑、个人数据采集器（PDA）、手持视频游戏和广告牌等的指示器、光源和显示器。