3,5-Dimethyl-1-phenyl-s-triazol | 41217-48-5

• 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-1-phenyl-s-triazol
• 英文别名: 3,5-Dimethyl-1-phenyl-1,2,4-triazole
• CAS: 41217-48-5
• 化学式: C₁₀H₁₁N₃
• 分子量: 173.217
• InChiKey: CBBWJPADIPFPDO-UHFFFAOYSA-N

物化性质

• 熔点：
  45-46 °C
• 沸点：
  134-138 °C(Press: 3 Torr)
• 密度：
  1.11±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  1.88
• 重原子数：
  13.0
• 可旋转键数：
  1.0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.2
• 拓扑面积：
  30.71
• 氢给体数：
  0.0
• 氢受体数：
  3.0

反应信息

• 作为反应物：
  描述：

  3,5-Dimethyl-1-phenyl-s-triazol 在 对甲苯磺酸甲酯 作用下， 生成 1-(1-ethyl-[2]quinolyl)-3-(4,5-dimethyl-2-phenyl-2H-[1,2,4]triazol-3-yl)-trimethinium ; iodide
  参考文献：
  名称：

  765.哒嗪季盐的结构和反应性

  摘要：

  DOI：

  10.1039/jr9590003789
• 作为产物：
  描述：

  1-ethoxycarbonyl-3,5-dimethyl-2-phenyl-1H-<1,2,4>triazolium hexachloroantimonate 在 sodium hydroxide 作用下， 以 水 、 乙腈 为溶剂， 反应 1.0h， 生成 3,5-Dimethyl-1-phenyl-s-triazol
  参考文献：
  名称：

  Synthesis of 1,2,4-triazolium salts: Reaction of 1-azo-2-azonia-allene salts with nitriles

  摘要：

  Alkyl ketone hydrazones 1 are oxidized with tert-butylhypochlorite to give geminal chloro azo compounds 2. These react with SbCl5, to give 1-aza-2-azonia-allene salts 3 as reactive intermediates which are intercepted with nitriles to yield 3H-1,2,4-triazolium salts 5. In most cases these salts rearrange spontaneously to form 1H-triazolium salts 6. Hydrolysis of 6e-g by NaOH provide bases 7a-c, which react with picric acid to give 1H-pyrazolium picrates 8.

  DOI：

  10.1007/bf00813205

文献信息

• Synthesis of 1,3,5-trisubstituted-1,2,4-triazoles by microwave-assisted N-acylation of amide derivatives and the consecutive reaction with hydrazine hydrochlorides
  作者：Jongbok Lee、Myengchan Hong、Yoonchul Jung、Eun Jin Cho、Hakjune Rhee

  DOI：10.1016/j.tet.2012.01.003

  日期：2012.2

  Facile and efficient procedures for the N-acylation reaction of amide derivatives with various acid anhydrides and the cyclization reaction of N-acylated amide derivatives with various hydrazine hydrochlorides were described. The reactions were carried out under microwave irradiation to give products in good yields in a few minutes. The synthesis of 1,3,5-trisubstituted-1,2,4-triazoles from benzamides

  描述了酰胺衍生物与各种酸酐的N-酰化反应以及N-酰化的酰胺衍生物与各种肼盐酸盐的环化反应的简便有效的方法。反应在微波辐射下进行，在几分钟内以高收率得到产物。由苯甲酰胺合成1,3,5-三取代-1,2,4-三唑也可以通过简单的一锅顺序反应来完成。
• Synthèse et réactivité de quelques α-amino azocomposés: mécanisme de la cyclisation thermique en triazoles-1,2,4
  作者：Pierre Métra、Jack Hamelin

  DOI：10.1139/v82-043

  日期：1982.2.1

  The reaction of O-mesitylenesulfonylhydroxylamine (MSH) with hydrazones leads to carbon amination with the formation of α-amino azo compounds. Thermolysis of these compounds affords 1,2,4-triazoles. Thsssse mechanism of this cyclization is discussed.

  O-甲苯磺酰羟胺（MSH）与肼酮的反应导致碳胺化，形成α-氨基偶氮化合物。对这些化合物的热解产生1,2,4-三唑。讨论了这种环化反应的机制。
• SUBSTITUTED N-HETEROCYCLYL- AND N-HETEROARYL-TETRAHYDROPYRIMIDINONES AND THE SALTS THEREOF, AND THE USE OF SAME AS HERBICIDAL ACTIVE SUBSTANCES
  申请人：Bayer Aktiengesellschaft

  公开号：US20200390100A1

  公开（公告）日：2020-12-17

  The present invention relates to substituted N-heterocyclyl- and N-heteroaryltetrahydropyrimidinones of the general formula (I) or salts thereof, where the radicals in the general formula (I) correspond to the definitions given in the description, and to the use thereof as herbicides, in particular for controlling broad-leaved weeds and/or weed grasses in crops of useful plants and/or as plant growth regulators for influencing the growth of crops of useful plants.

  本发明涉及通式（I）或其盐的取代N-杂环烷基和N-杂芳基四氢嘧啶酮，其中通式（I）中的基团对应于描述中给出的定义，并将其用作除草剂，特别是用于控制作物中的阔叶杂草和/或杂草草，并/或作为植物生长调节剂，以影响作物的生长。
• HETEROCYCLYLAMINO-SUBSTITUTED TRIAZOLES AS MODULATORS OF RHO-ASSOCIATED PROTEIN KINASE
  申请人：Redx Pharma Plc

  公开号：EP4026834A1

  公开（公告）日：2022-07-13

  This invention relates to novel compounds and pharmaceutical compositions comprising. Compounds of the invention useful as modulators of Rho-associated protein kinase (ROCK), for example ROCK1 and/or ROCK2 inhibitors. Methods of treatment employing the compounds are also contemplated by the present invention. The compounds of the invention are useful in treating ROCK mediated diseases.

  本发明涉及新型化合物和药物组合物，其中包括本发明化合物可作为Rho相关蛋白激酶（ROCK）的调节剂，例如ROCK1和/或ROCK2抑制剂。本发明还考虑了采用本发明化合物的治疗方法。本发明的化合物可用于治疗 ROCK 介导的疾病。
• Fliege, Werner; Huisgen, Rolf; Clovis, James S., Chemische Berichte, 1983, vol. 116, # 9, p. 3039 - 3061
  作者：Fliege, Werner、Huisgen, Rolf、Clovis, James S.、Knupfer, Hans

  DOI：——

  日期：——