| 1394126-37-4

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• CAS: 1394126-37-4
• 化学式: C₁₁H₁₄N₄O₅
• 分子量: 282.256
• InChiKey: BVJGFQIUGLFCDB-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.54
• 重原子数：
  20.0
• 可旋转键数：
  4.0
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.36
• 拓扑面积：
  127.41
• 氢给体数：
  2.0
• 氢受体数：
  6.0

反应信息

• 作为反应物：
  描述：

  5-methyl-1,2,3-thiadiazole-4-carbonyl chloride 、 在 三乙胺 作用下， 以 二氯甲烷 为溶剂， 反应 7.0h， 以54%的产率得到
  参考文献：
  名称：

  Synthesis and bioactivity of N-tert-butyl-N′-acyl-5-methyl-1,2,3-thiadiazole-4-carbohydrazides

  摘要：

  A series of novel N-tert-butyl-N'-acyl-5-methyl-1,2,3-thiadiazole-4-carbohyclrazides were designed and synthesized. Their structures were characterized by melting points, H-1 NMR, IR, ESI-MS, and elemental analysis. The bioassay tests indicated that compound 7o exhibited excellent direct anti-TMV activity and induction activity in viva at 50 mu g/mL, which was better than that of Ninamycin and tiadinial. Our studies indicated that 1,2,3-thiadiazole was an active substructure for novel pesticide development. (C) 2012 Zhi Jin Fan. Published by Elsevier B.V. on behalf of Chinese Chemical Society. All rights reserved.

  DOI：

  10.1016/j.cclet.2012.09.024
• 作为产物：
  描述：

  3,5-二硝基苯甲酸 在 氯化亚砜 、 水 、 sodium hydroxide 作用下， 以 二氯甲烷 为溶剂， 反应 10.0h， 生成
  参考文献：
  名称：

  Synthesis and bioactivity of N-tert-butyl-N′-acyl-5-methyl-1,2,3-thiadiazole-4-carbohydrazides

  摘要：

  A series of novel N-tert-butyl-N'-acyl-5-methyl-1,2,3-thiadiazole-4-carbohyclrazides were designed and synthesized. Their structures were characterized by melting points, H-1 NMR, IR, ESI-MS, and elemental analysis. The bioassay tests indicated that compound 7o exhibited excellent direct anti-TMV activity and induction activity in viva at 50 mu g/mL, which was better than that of Ninamycin and tiadinial. Our studies indicated that 1,2,3-thiadiazole was an active substructure for novel pesticide development. (C) 2012 Zhi Jin Fan. Published by Elsevier B.V. on behalf of Chinese Chemical Society. All rights reserved.

  DOI：

  10.1016/j.cclet.2012.09.024