N4-iso-butyl-1,2,4-triazole | 27106-42-9

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 英文名称: N4-iso-butyl-1,2,4-triazole
• 英文别名: 4-Isobutyl-4H-1,2,4-triazol；4-isobutyl-4H-[1,2,4]triazole；4-(2-methylpropyl)-4H-1,2,4-triazole；4-(2-methylpropyl)-1,2,4-triazole
• CAS: 27106-42-9
• 化学式: C₆H₁₁N₃
• 分子量: 125.173
• InChiKey: GKFCIFGBXIWWFE-UHFFFAOYSA-N

物化性质

• 沸点：
  212.3±23.0 °C(Predicted)
• 密度：
  1.05±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  0.93
• 重原子数：
  9.0
• 可旋转键数：
  2.0
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.67
• 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：

  N4-iso-butyl-1,2,4-triazole 在 氯化亚砜 作用下， 以 5,5-dimethyl-1,3-cyclohexadiene 为溶剂， 生成 N4-iso-butyl-3,5-bis-(chloromethyl)-1,2,4-triazole hydrochloride
  参考文献：
  名称：

  Effect of N⁴-Substituent Choice on Spin Crossover in Dinuclear Iron(II) Complexes of Bis-Terdentate 1,2,4-Triazole-Based Ligands

  摘要：

  Seven new dinuclear iron(II) complexes of the general formula [Fe-2(II)(PMKT)(2)] (BF4)(4)center dot solvent, where PMRT is a 4-substituted-3,5-bis{[(2-pyridylmethyl)-amino]methyl}-4H-1,2,4-triazole, have been prepared in order to investigate the substituent effect on the spin crossover event. Variable temperature magnetic susceptibility and Fe-57 Mossbauer spectroscopy studies show that two of the complexes, [Fe-2(II)(PMPT)(2)](BF4)(4)center dot H2O (N-4 substituent is pyrrolyl) and [Fe-2(II)(PM(Ph)AT)(2)](BF4)(4) (N-4 is N,N-diphenylamine), are stabilized in the [HS-HS] state between 300 and 2 K with weak antiferromagnetic interactions between the iron(II) centers. Five of the complexes showed gradual half spin crossover, from [HS-HS] to [HS-LS], with the following, T-1/2 (K) values: 234 for [Fe-2(II)(PMibT)(2)](BF4)(4)center dot 3H(2)O (N-4 is isobutyl), 147 for [Fe-2(II)(PMBzT)(2)](BF4)(4) (N-4 is benzyl), 133 for [Fe-2(II)((PMPhT)-Ph-CF3)(2)](BF4)(4)center dot DMF center dot H2O (N-4 is 3,5-bis(trifluoromethyl)phenyl), 187 for [Fe-2(II)(PMPhT)(2)](BF4)(4) (N-4 is phenyl), and 224 for [Fe-2(II)(PMC16T)(2)](BF4)(4) (N-4 is hexadecyl). Structure, determinations carried out for three complexes, [Fe-2(II)(PMPT)2](BF4)(4)center dot 4DMF, [Fe-2(II)(PMBzT)(2)](BF4)(4)center dot CH3CN, and [Fe-2(II)(PM(Ph)AT)(2)](BF4)(4)center dot solvent, revealed that in all three complexes both iron(II) centers are stabilized in the high spin state at 90 K. A general and reliable 4-step route to PMRT ligands is also detailed.

  DOI：

  10.1021/ic4014416
• 作为产物：
  描述：

  异丁胺 、 N,N-dimethylformamide azine dihydrochloride 以 吡啶 为溶剂， 以63%的产率得到N4-iso-butyl-1,2,4-triazole
  参考文献：
  名称：

  Effect of N⁴-Substituent Choice on Spin Crossover in Dinuclear Iron(II) Complexes of Bis-Terdentate 1,2,4-Triazole-Based Ligands

  摘要：

  Seven new dinuclear iron(II) complexes of the general formula [Fe-2(II)(PMKT)(2)] (BF4)(4)center dot solvent, where PMRT is a 4-substituted-3,5-bis{[(2-pyridylmethyl)-amino]methyl}-4H-1,2,4-triazole, have been prepared in order to investigate the substituent effect on the spin crossover event. Variable temperature magnetic susceptibility and Fe-57 Mossbauer spectroscopy studies show that two of the complexes, [Fe-2(II)(PMPT)(2)](BF4)(4)center dot H2O (N-4 substituent is pyrrolyl) and [Fe-2(II)(PM(Ph)AT)(2)](BF4)(4) (N-4 is N,N-diphenylamine), are stabilized in the [HS-HS] state between 300 and 2 K with weak antiferromagnetic interactions between the iron(II) centers. Five of the complexes showed gradual half spin crossover, from [HS-HS] to [HS-LS], with the following, T-1/2 (K) values: 234 for [Fe-2(II)(PMibT)(2)](BF4)(4)center dot 3H(2)O (N-4 is isobutyl), 147 for [Fe-2(II)(PMBzT)(2)](BF4)(4) (N-4 is benzyl), 133 for [Fe-2(II)((PMPhT)-Ph-CF3)(2)](BF4)(4)center dot DMF center dot H2O (N-4 is 3,5-bis(trifluoromethyl)phenyl), 187 for [Fe-2(II)(PMPhT)(2)](BF4)(4) (N-4 is phenyl), and 224 for [Fe-2(II)(PMC16T)(2)](BF4)(4) (N-4 is hexadecyl). Structure, determinations carried out for three complexes, [Fe-2(II)(PMPT)2](BF4)(4)center dot 4DMF, [Fe-2(II)(PMBzT)(2)](BF4)(4)center dot CH3CN, and [Fe-2(II)(PM(Ph)AT)(2)](BF4)(4)center dot solvent, revealed that in all three complexes both iron(II) centers are stabilized in the high spin state at 90 K. A general and reliable 4-step route to PMRT ligands is also detailed.

  DOI：

  10.1021/ic4014416

文献信息

• [EN] GCN2 INHIBITORS AND USES THEREOF<br/>[FR] INHIBITEURS DE GCN2 ET LEURS UTILISATIONS
  申请人：MERCK PATENT GMBH

  公开号：WO2019148132A1

  公开（公告）日：2019-08-01

  The present invention provides compounds, compositions thereof, and methods of using the same.

  本发明提供了化合物、其组合物以及使用它们的方法。
• KINASE INHIBITORS
  申请人：PRINCIPIA BIOPHARMA, INC.

  公开号：US20140323464A1

  公开（公告）日：2014-10-30

  Provided herein are kinase inhibiting compounds and methods of using the same.

  提供的是激酶抑制化合物及其使用方法。
• [EN] AMINO - PYRIMIDINE COMPOUNDS AS INHIBITORS OF TBKL AND/OR IKK EPSILON<br/>[FR] COMPOSÉS D'AMINO-PYRIMIDINE EN TANT QU'INHIBITEURS DE TBKL ET OU D'IKK EPSILON
  申请人：MYREXIS INC

  公开号：WO2011046970A1

  公开（公告）日：2011-04-21

  The invention relates to certain amino-pyrimidine compounds which inhibit TBK1 and/or IKK epsilon and which may therefore find application in treating inflammation, cancer, septic shock and/or Primary open Angle Glaucoma (POAG).

  这项发明涉及抑制TBK1和/或IKK epsilon的某些氨基嘧啶化合物，因此可能在治疗炎症、癌症、感染性休克和/或原发性开角青光眼（POAG）中找到应用。
• NOVEL HETEROCYCLIC COMPOUNDS AND USE THEREOF IN MEDICINE AND IN COSMETICS
  申请人：GALDERMA RESEARCH & DEVELOPMENT

  公开号：US20180050992A1

  公开（公告）日：2018-02-22

  The invention relates to novel heterocyclic compounds of general formula (I), as well as their pharmaceutically acceptable salts, and their enantiomers. The invention also relates to the use thereof as a medicinal product, preferably in the prevention and/or treatment of inflammatory diseases with a neurogenic component or use thereof as a cosmetic. The compounds of the present invention act as antagonists of the CGRP-R receptor.

  这项发明涉及一般式(I)的新型杂环化合物，以及它们的药用盐和对映体。该发明还涉及将其用作药物产品，优选用于预防和/或治疗具有神经源性成分的炎症性疾病，或将其用作化妆品。本发明的化合物作为CGRP-R受体的拮抗剂。
• Spin Crossover in Dinuclear N₄S₂Iron(II) Thioether–Triazole Complexes: Access to [HS-HS], [HS-LS], and [LS-LS] States
  作者：Ross W. Hogue、Humphrey L. C. Feltham、Reece G. Miller、Sally Brooker

  DOI：10.1021/acs.inorgchem.5b02851

  日期：2016.5.2

  are observed. Variable-temperature magnetic susceptibility studies of air-dried crystals (solvatomorphs of the single crystal samples) reveal the first examples of spin crossover (SCO) for a dinuclear iron(II) complex with N4S2 coordination. Specifically, [FeII2(PSPhT)2](BF4)4·21/2H2O undergoes a multistep but complete SCO from [HS-HS] to [LS-LS], whereas [FeII2(PSMePhT)2](BF4)4·11/2MeCN·2H2O exhibits

  获得新的硫醚连接的PSRT配体家族，即4-取代的3,5-双[（（2-吡啶基甲基）硫烷基]甲基} -4 H -1,2,4-三唑（以前研究的氨基类似物） -连接的PMRT配体）。四个这样的配体已经制备，PSPhT，PS我但是，PS吨-Bu PHT，和PS我PHT，用- [R = PH，我卜，吨-Bu Ph和我的pH值，分别。三种双核无色至浅绿色铁（II）络合物[Fe II制备了以N 4 S 2供体为特征的2（PSRT）2 ]（BF 4）4 ·溶剂。上的单晶结构测定的[Fe II 2（PSPhT）2 ]（BF 4）4 ·2MeCN·H 2 O，的[Fe II 2（PSPhT）2 ]（BF 4）4 ·2 1 / 2的MeCN· 1 / 2 H 2 O·THF，[Fe II 2（PS Me PhT）2 ]（BF 4）4 ·2MeCN和[Fe II 2（PS i BuT）2 ]（BF 4）4 ·4M