3-(di-tert-butylphosphino)-4-methyl-5-phenyl-4H-1,2,4-triazole | 1408232-04-1

• 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-(di-tert-butylphosphino)-4-methyl-5-phenyl-4H-1,2,4-triazole
• 英文别名: Ditert-butyl-(4-methyl-5-phenyl-1,2,4-triazol-3-yl)phosphane；ditert-butyl-(4-methyl-5-phenyl-1,2,4-triazol-3-yl)phosphane
• CAS: 1408232-04-1
• 化学式: C₁₇H₂₆N₃P
• 分子量: 303.387
• InChiKey: WBJMSXACVRPLDA-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3
• 重原子数：
  21
• 可旋转键数：
  4
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.53
• 拓扑面积：
  30.7
• 氢给体数：
  0
• 氢受体数：
  2

反应信息

• 作为反应物：
  描述：

  3-(di-tert-butylphosphino)-4-methyl-5-phenyl-4H-1,2,4-triazole 在 selenium 作用下， 以 苯 为溶剂， 反应 20.0h， 以90%的产率得到3-(di-tert-butylphosphoroselenoyl)-4-methyl-5-phenyl-4H-1,2,4-triazole
  参考文献：
  名称：

  Stable N-Phosphorylated 1,2,4-Triazol-5-ylidenes: Novel Ligands for Metal Complexes

  摘要：

  Synthetic routes to novel N-phosphorylated 1,2,4-triazolium salts have been developed. Treatment of the specified salts with strong base produces new stable N-phosphorylated 1,2,4-triazol-5-ylidenes, which add Se in two stages (first at the carbene carbon and then at phosphorus) and rearrange to C-phosphorylated triazoles with heating. The capacity of such N-phosphorylated triazol-5-ylidenes to act as bidentate ligands toward transition-metal centers has also been demonstrated; in particular, the formation of two dinuclear silver carbene complexes is described herein. The structures of one representative carbene and of one carbene complex were determined by an X-ray study.

  DOI：

  10.1021/om300872g
• 作为产物：
  描述：

  bromodi(tert-butyl)phosphane 在 sodium hexamethyldisilazane 作用下， 以 四氢呋喃 、 苯 为溶剂， 反应 20.83h， 生成 3-(di-tert-butylphosphino)-4-methyl-5-phenyl-4H-1,2,4-triazole
  参考文献：
  名称：

  Stable N-Phosphorylated 1,2,4-Triazol-5-ylidenes: Novel Ligands for Metal Complexes

  摘要：

  Synthetic routes to novel N-phosphorylated 1,2,4-triazolium salts have been developed. Treatment of the specified salts with strong base produces new stable N-phosphorylated 1,2,4-triazol-5-ylidenes, which add Se in two stages (first at the carbene carbon and then at phosphorus) and rearrange to C-phosphorylated triazoles with heating. The capacity of such N-phosphorylated triazol-5-ylidenes to act as bidentate ligands toward transition-metal centers has also been demonstrated; in particular, the formation of two dinuclear silver carbene complexes is described herein. The structures of one representative carbene and of one carbene complex were determined by an X-ray study.

  DOI：

  10.1021/om300872g