4-(4-tert-butylphenyl)-4H-1,2,4-triazole-3,5-dione | 1098767-23-7

• 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-(4-tert-butylphenyl)-4H-1,2,4-triazole-3,5-dione
• 英文别名: 4-(4-tert-butylphenyl)-4H-1,2,4-triazoline-3,5-dione；4-(4-tert-butylphenyl)-3H-1,2,4-triazole-3,5-dione；4-(4-t-Butylphenyl)-4h-1,2,4-triazole-3,5-dione；4-(4-tert-butylphenyl)-1,2,4-triazole-3,5-dione
• CAS: 1098767-23-7
• 化学式: C₁₂H₁₃N₃O₂
• 分子量: 231.254
• InChiKey: AGGUPMXMJQACDS-UHFFFAOYSA-N

物化性质

• 熔点：
  122-126 °C
• 沸点：
  323.5±35.0 °C(Predicted)
• 密度：
  1.24±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  3.5
• 重原子数：
  17
• 可旋转键数：
  2
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.33
• 拓扑面积：
  62.1
• 氢给体数：
  0
• 氢受体数：
  2

反应信息

• 作为反应物：
  描述：

  ((2,2-dimethyl-3-vinyl-2H-chromen-7-yl)oxy)triisopropylsilane 、 4-(4-tert-butylphenyl)-4H-1,2,4-triazole-3,5-dione 以 甲苯 为溶剂， 生成 2-(4-(tert-butyl)phenyl)-7,7-dimethyl-10-((triisopropylsilyl)oxy)-5,12b-dihydro-1H,7H-chromeno[4,3-c][1,2,4]triazolo[1,2-a]pyridazine-1,3(2H)-dione
  参考文献：
  名称：

  Discovery of Novel Benzopyranyl Tetracycles that Act as Inhibitors of Osteoclastogenesis Induced by Receptor Activator of NF-κB Ligand

  摘要：

  A novel benzopyran-fused molecular framework 7ai was discovered as a specific inhibitor of RANKL-induced osteoclastogenesis using a cell-based TRAP activity assay from drug-like small-molecule libraries constructed by diversity-oriented synthesis. Its inhibitory activity was confirmed by in vitro evaluations including specific inhibition of RANKL-induced ERK phosphorylation and NF-kappa B transcriptional activation. 7ai can serve as a specific small-molecule modulator for mechanistic studies of RANKL-induced osteoclast differentiation as well as a potential lead for the development of antiresorptive drugs.

  DOI：

  10.1021/jm1011269
• 作为产物：
  描述：

  4-(4-(tert-butyl)phenyl)-1,2,4-triazolidine-3,5-dione 在 1,3,4,6-四氯-3α,6α-二苯基甘脲 作用下， 以 二氯甲烷 为溶剂， 反应 0.58h， 以95%的产率得到4-(4-tert-butylphenyl)-4H-1,2,4-triazole-3,5-dione
  参考文献：
  名称：

  Iodogen: A Novel Reagent for the Oxidation of Urazoles under Heterogeneous Conditions

  摘要：

  碘氧化剂被用作高效的氧化剂，能够在室温下的温和异相条件下将尿唑和双尿唑转化为相应的1,2,4-三氮唑，收率良好至优秀。

  DOI：

  10.1055/s-0029-1216902

文献信息

• PEG-N₂O₄System as an Efficient Reagent both for the Rapid Oxidation of Urazoles and 1,4-Dihydropyridines under Nonaqueous Conditions
  作者：Mohammad Ali Zolfigol、Ezat Ghaemi、Elaheh Madrakian、Khodabakhsh Niknam

  DOI：10.1002/jccs.200800106

  日期：2008.6

  impregnated on polyethyleneglycol to give a stable reagent. Polyethyleneglycol-N2O4 (PEG-N2O4) system was used as an effective oxidizing agent for the oxidation of urazoles and bis-urazoles to their corresponding triazolinediones and also for the aromatization of 1,4-dihydropyridines into the corresponding pyridine derivatives under mild conditions at room temperature with good to excellent yields.

  N2O4 很容易浸渍在聚乙二醇上，得到稳定的试剂。聚乙二醇- (PEG- ) 体系被用作有效的氧化剂，用于在温和的室温条件下将 urazoles 和 bi-urazoles 氧化为其相应的三唑啉二酮，也用于将 1,4-二氢吡啶芳构化为相应的吡啶衍生物具有良好至极好的产量的温度。
• N₂O₄Chemisorbed onto<i>n</i>-Propylsilica Kryptofix 21 and Kriptofix 22 as Two New Functional Polymers for the Fast Oxidation of Urazoles and 1,4-Dihydropyridines
  作者：Gholamabbas Chehardoli、Mohammad Ali Zolfigol、Ezat Ghaemi、Elaheh Madrakian、Khodabakhsh Niknam、Shadpour Mallakpour

  DOI：10.1002/jhet.828

  日期：2012.5

  3‐Chloropropylsilica was reacted with Kriptofix 21 or 22 in the presence of triethylamine to form N‐propylsilica Kryptofix 21 and Kriptofix 22. Then N2O4 was added to each of these polymers to chemisorb onto cavity of aza‐crown ethers. These functionalized polymers were applied for the fast and simple oxidation of urazoles and 1,4‐dihydropyridines, respectively.

  在三乙胺存在下，使3-氯丙基二氧化硅与Kriptofix 21或22反应形成N-丙基二氧化硅Kryptofix 21和Kriptofix22。然后将N 2 O 4添加到这些聚合物中的每一种上，以化学吸附在氮杂冠醚的空腔中。这些功能化的聚合物分别用于快速，简单地氧化urazoles和1,4-dihydropyridines。
• Catalytic and Efficient Oxidation of Urazole Derivatives to Their Corresponding Triazolinediones Using Ammonium Nitrate and Metal Hydrogen Sulfate as Catalyst
  作者：Arash Ghorbani-Choghamarani、Javad Zeinivand、Shadpour Mallakpour

  DOI：10.1002/cjoc.201090206

  日期：——

  Catalytic oxidation of a variety of urazoles to the triazolinediones via combination of NH4NO3 in the presence of a catalytic amount of aluminium hydrogen sulfate has been developed at room temperature in dichloromethane.

  已经在室温下在二氯甲烷中开发了在催化量的硫酸氢铝存在下，通过NH 4 NO 3的组合，将多种脲唑催化氧化为三唑啉二酮的方法。
• N-Bromo Reagent Mediated Oxidation of Urazoles to Their Corresponding Triazolinediones under Mild and Heterogeneous Conditions
  作者：Mohammad Ali Zolfigol、Gholamabbas Chehardoli、Ezat Ghaemi、Elaheh Madrakian、Reza Zare、Tahereh Azadbakht、Khodabakhsh Niknam、Shadpour Mallakpour

  DOI：10.1007/s00706-007-0785-0

  日期：2008.3

  Various N-bromo reagents [HMTAB, DABCO-bromine, DPTBE, and TBCA] were used as effective oxidizing agents for the oxidation of urazoles and bisurazoles to their corresponding triazolinediones under mild and heterogeneous conditions at room temperature with good to excellent yields. Also the oxidation of some new 4-phenylurazole derivatives with these reagents is discussed.
• IONIC LIQUID SUPPORTED ORGANOTIN REAGENTS FOR THE MANUFACTURING OF RADIOPHARMACEUTICALS COMPOUNDS
  申请人：CENTRE NATIONAL DE LA RECHERCHE SCIENTIFIQUE (CNRS

  公开号：US20160326194A1

  公开（公告）日：2016-11-10

  An ionic liquid supported organotin reagent of formula (I) A process for manufacturing the ionic liquid supported organotin reagent of formula (I), a process for manufacturing an halogenated or radio-halogenated compound using compound of formula (I), a device for implementing the halogenating process and a kit including the compound of formula (I) are also described.