ethyl triazole | 60738-64-9

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 英文名称: ethyl triazole
• 英文别名: 4-ethyl-1H-1,2,3-triazole；4-Aethyl-1H-[1,2,3]triazol；4-ethyl-2H-1,2,3-Triazole；4-ethyl-2H-triazole
• CAS: 60738-64-9
• 化学式: C₄H₇N₃
• 分子量: 97.1197
• InChiKey: SRZBHUBTUHPBDP-UHFFFAOYSA-N

物化性质

• 沸点：
  213.6±9.0 °C(Predicted)
• 密度：
  1.116±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  0.4
• 重原子数：
  7
• 可旋转键数：
  1
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.5
• 拓扑面积：
  41.6
• 氢给体数：
  1
• 氢受体数：
  2

反应信息

• 作为反应物：
  描述：

  ethyl triazole 在 sodium hydroxide 、 溴 作用下， 以 水 为溶剂， 以2.3 g (69%)的产率得到4-bromo-5-ethyl-1H-1,2,3-triazole
  参考文献：
  名称：

  1-,2-,and 3-N,N-dialkylcarbamyl-1-H-1,2,3-triazoles

  摘要：

  一种具有结构式##STR1##的化合物，其中X是氢或溴；Y是溴、苯基、C.sub.1-C.sub.4烷基或C.sub.4-C.sub.6环烷基；R.sup.1和R.sup.2独立地是C.sub.1-C.sub.6烷基或R.sup.1和R.sup.2与它们所附着的氮原子形成一个环，该环具有3-8个碳原子，可选地取代一个或两个甲基基团。

  公开号：

  US04596596A1
• 作为产物：
  描述：

  1-丁炔 在 copper(l) iodide 、 叠氮基三甲基硅烷 作用下， 以 甲醇 、 N,N-二甲基甲酰胺 为溶剂， 反应 6.0h， 生成 ethyl triazole
  参考文献：
  名称：

  Optimization of Novel 1-Methyl-1H-Pyrazole-5-carboxamides Leads to High Potency Larval Development Inhibitors of the Barber’s Pole Worm

  摘要：

  A phenotypic screen of a diverse library of small molecules for inhibition of the development of larvae of the parasitic nematode Haemonchus contortus led to the identification of a 1-methyl-1H-pyrazole-5-carboxamide derivative with an IC50 of 0.29 mu M. Medicinal chemistry optimization targeted modifications on the left-hand side (LHS), middle section, and right-hand side (RHS) of the scaffold in order to elucidate the structure-activity relationship (SAR). Strong SAR allowed for the iterative and directed assembly of a focus set of 64 analogues, from which compound 60 was identified as the most potent compound, inhibiting the development of the fourth larval (L4) stage with an IC50 of 0.01 mu M. In contrast, only 18% inhibition of the mammary epithelial cell line MCF10A viability was observed, even at concentrations as high as 50 mu M.

  DOI：

  10.1021/acs.jmedchem.8b01544

文献信息

• Synthesis and evaluation of two series of 4′-aza-carbocyclic nucleosides as adenosine A2A receptor agonists
  作者：David Beattie、Andrew Brearley、Zarin Brown、Steven J. Charlton、Brian Cox、Robin A. Fairhurst、John R. Fozard、Peter Gedeck、Paul Kirkham、Koremu Meja、Lana Nanson、James Neef、Helen Oakman、Gillian Spooner、Roger J. Taylor、Robert J. Turner、Ryan West、Hannah Woodward

  DOI：10.1016/j.bmcl.2009.11.131

  日期：2010.2

  The synthesis of two series of 4′-aza-carbocyclic nucleosides are described in which the 4′-substituent is either a reversed amide, relative to the carboxamide of NECA, or an N-bonded heterocycle. Using established purine substitution patterns, potent and selective examples of agonists of the human adenosine A2A receptor have been identified from both series. The propionamides 14–18 and the 4-hydroxymethylpyrazole

  描述了两个系列的4'-氮杂-碳环核苷的合成，其中4'-取代基是相对于NECA的羧酰胺而言是反向酰胺，或者是N键合的杂环。使用已建立的嘌呤取代模式，已从两个系列中鉴定出人腺苷A 2A受体激动剂的有效和选择性实例。丙酰胺类14 - 18和4-羟基甲基吡唑32被确定为从4'-反转酰胺的最有效的和选择性的实施例和4'- Ñ分别键合的杂环系列。
• Nickel complexes of 1,2,4-triazole derived amido-functionalized N-heterocyclic carbene ligands: Synthesis, theoretical studies and catalytic application
  作者：Anuj Kumar、Linus Paulin Bheeter、Manoj Kumar Gangwar、Jean-Baptiste Sortais、Christophe Darcel、Prasenjit Ghosh

  DOI：10.1016/j.jorganchem.2015.03.007

  日期：2015.6

  of K2CO3 as a base. The density functional theory studies performed on these complexes reveal highly polar character of the NHC–Ni σ-bonding interaction with corresponding molecular orbital having a maximum contribution (59–69%) from the NHC ligand fragments while that of a minimum contribution (4%) from the central nickel atom. The (1–3)b complexes were found to be moderately active for the catalytic

  一系列镍配合物（1 - 3）b的1,2,4-三唑衍生的酰氨基官能ñ -杂环碳烯配体的合成和结构表征。特别地，[1-（R）-4 - N-（呋喃-2-基甲基）乙酰氨基-1,2,4-丁三唑-5-亚烷基] 2 Ni [R = Et（1b），i -Pr（图2b）和BN（3b中由相应的三唑鎓氯化物盐（直接反应制得）]配合物1 - 3）一个由治疗用的NiCl 2 ·6H 2 ○在K的存在2以CO 3为碱。对这些复合物进行的密度泛函理论研究表明，NHC-Niσ键与相应分子轨道的相互作用具有高极性，其中NHC配体片段的贡献最大（59-69％），而最小贡献（4％） ）从中心镍原子。所述（1 - 3）b中发现的复合物为用于催化硼化溴代衍生物通过反应中等活性双（频哪醇）二硼试剂（B 2销2在Cs的存在下）2 CO 3在70℃下为基地。
• Organic Compounds
  申请人：Fairhurst Robin Alec

  公开号：US20080207648A1

  公开（公告）日：2008-08-28

  Compounds of formula I in free or salt form, wherein R 1 , R 2 and R 3 have the meanings as indicated in the specification, are useful for treating conditions mediated by activation of the adenosine A 2A receptor, especially inflammatory or obstructive airways diseases. Pharmaceutical compositions that contain the compounds and a process for preparing the compounds are also described.

  公式I的化合物，无论是自由形式还是盐形式，其中R1、R2和R3的含义如规范中所示，对于治疗由腺苷A2A受体激活介导的炎症或阻塞性呼吸道疾病非常有用。还描述了含有这些化合物的制药组合物以及制备这些化合物的过程。
• Organic compounds
  申请人：Novartis AG

  公开号：US08193164B2

  公开（公告）日：2012-06-05

  A compound of formula (I), or stereoisomers or pharmaceutically acceptable salts thereof, wherein, R1a, R1b, R2a, R2b, U1, U2, X1, X2 and L are as defined herein.

  式（I）的化合物，或其立体异构体或药学上可接受的盐，其中，R1a、R1b、R2a、R2b、U1、U2、X1、X2和L的定义如本文所述。
• Synthesis of 4-Alkyl-V-triazoles from Acetylenic Compounds and Hydrogen Azide¹
  作者：L. W. Hartzel、F. R. Benson

  DOI：10.1021/ja01632a010

  日期：1954.2