3-(6'-methyl-2'-pyridyl)-5-trifluoromethyl-1,2,4-triazole | 219509-58-7

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吡啶及其衍生物
• 英文名称: 3-(6'-methyl-2'-pyridyl)-5-trifluoromethyl-1,2,4-triazole
• 英文别名: 5-trifluoromethyl-3-(6′-methyl-2′-pyridyl)-2H-1,2,4-triazole；5-(6-methylpyridin-2-yl)-3-trifluoromethyl-1,2,4-triazole；3-(Trifluoromethyl)-5-(6-methyl-2-pyridyl)-1H-1,2,4-triazole；2-methyl-6-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]pyridine
• CAS: 219509-58-7
• 化学式: C₉H₇F₃N₄
• 分子量: 228.177
• InChiKey: CNCXQAGJDQFVBI-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.9
• 重原子数：
  16
• 可旋转键数：
  1
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.22
• 拓扑面积：
  54.5
• 氢给体数：
  1
• 氢受体数：
  6

反应信息

• 作为反应物：
  描述：

  3-(6'-methyl-2'-pyridyl)-5-trifluoromethyl-1,2,4-triazole 、 Pt(5-(1-isoquinolyl)-3-tert-butyl-pyrazole)Cl2 在 NaOAc 、 H₂O 作用下， 以 乙二醇甲醚 为溶剂， 以16%的产率得到Pt(5-(1-isoquinolyl)-3-tert-butyl-pyrazole)(5-(6-methylpyridin-2-yl)-3-trifluoromethyl-1,2,4-triazole)
  参考文献：
  名称：

  Platinum(II) complexes with spatially encumbered chelates; syntheses, structure and photophysics

  摘要：

  Treatment of the spatially congested 5-(6-methylpyridin-2-yl)-3-trifluoromethyl-1,2,4-triazole (fmptzH) chelate with K2PtCl4 in basic media gave a pale-yellow complex [Pt(fmptz)(2)] (1), for which the single crystal X-ray diffraction study showed a highly distorted square-planar coordination geometry with one N-Pt-N vector significantly deviated from linearity. This complex undergoes slow equilibration in refluxing THF to afford a dinuclear complex [Pt(fmptz)(mu-fmptz)](2) (2), showing reversible transformation of one fmptz chelate to the distinctive bridging mode. Synthesis of the less spatially congested, heteroleptic complexes [Pt(fppz)(fmptz)] (3) and [Pt(iqbpz)(fmptz)] (4) were successfully achieved by combination of [Pt(fppzH)Cl-2] and [Pt(iqbpzH)Cl-2] with one equiv. of fmptzH ligand under similar condition, fppzH = 5-(2-pyridyl)-3-trifluoromethyl-pyrazole and iqbpzH = 5-(1-isoquinolyl)-3-tert-butyl-pyrazole. Only the derivative 4 was found to be weakly emissive in both fluid and solid states at room temperature. (C) 2009 Elsevier B. V. All rights reserved.

  DOI：

  10.1016/j.ica.2009.06.041

文献信息

• Luminescent Three- and Four-Coordinate Dinuclear Copper(I) Complexes Triply Bridged by Bis(diphenylphosphino)methane and Functionalized 3-(2′-Pyridyl)-1,2,4-triazole Ligands
  作者：Li-Hua He、Yan-Sheng Luo、Bao-Sheng Di、Jing-Lin Chen、Cheuk-Lam Ho、He-Rui Wen、Sui-Jun Liu、Jin-Yun Wang、Wai-Yeung Wong

  DOI：10.1021/acs.inorgchem.7b01159

  日期：2017.9.5

  A new series of bimetallic Cu(I) complexes 1–5 triply bridged by a monoanionic or charge-neutral functionalized 3-(2′-pyridyl)-1,2,4-triazole in a μ–η1(N),η2(N,N) tridentate binding mode and two bis(diphenylphosphino)methane (dppm) ligands have been synthesized. Complexes 1–5 are singly or doubly charged dinuclear Cu(I) species with an eight-membered Cu2C2P4 ring of Cu(μ-dppm)2Cu} unit, in which 3

  一个新的系列双金属的Cu（I）配合物的1 - 5在μ-η由单阴离子或电中性官能3-（2'-吡啶基）三重桥接-1,2,4-三唑1（N），η已合成了2种（N，N）三齿结合模式和两个双（二苯基膦基）甲烷（DPPM）配体。配合物1 - 5具有8元的Cu可以单独使用或双电荷双核的Cu（I）物质2 c ^ 2 P 4的环铜（μ-DPPM）2 Cu}合金单元，其中3和4采用船形船构象，而1，2，和5显示椅子-船形。在这些二聚铜（I）络合阳离子中，两个Cu（I）离子之一在高度扭曲的N 2 P 2四面体环境中为四配位，而另一个在扭曲的NP 2三角平面排列中为三配位。。所有这些Cu（I）配合物在CH 2 Cl 2溶液中均显示出相对较弱的低能量吸收，这归因于时变密度泛函理论（TDDFT）分析所建议的电荷转移跃迁，且具有1 MLCT贡献。1至5号综合大楼在环境温度下在溶液和固态下均显示出良好的发射性质，通过3-（2'-吡啶基）-1
• Luminescent monometallic Cu(<scp>i</scp>) triphenylphosphine complexes based on methylated 5-trifluoromethyl-3-(2′-pyridyl)-1,2,4-triazole ligands
  作者：Jing-Lin Chen、Zong-Hao Guo、Yan-Sheng Luo、Lu Qiu、Li-Hua He、Sui-Jun Liu、He-Rui Wen、Jin-Yun Wang

  DOI：10.1039/c5nj03529e

  日期：——

  The photoluminescence properties of Cu(i) complexes can be markedly improved by the N–H deprotonation of the 1,2,4-triazolyl ring.

  Cu（i）配合物的光致发光性质可以通过去质子化1,2,4-三唑基环的N-H明显改善。