3-(butylthio)-5-(trifluoromethyl)-4H-1,2,4-triazol-4-amine | 459211-06-4

• 分子结构分类: 有机化合物 - 有机硫化合物 - 硫醚类
• 英文名称: 3-(butylthio)-5-(trifluoromethyl)-4H-1,2,4-triazol-4-amine
• 英文别名: 3-(butylsulfanyl)-5-(trifluoromethyl)-4H-1,2,4-triazol-4-amine；3-butylsulfanyl-5-(trifluoromethyl)-1,2,4-triazol-4-amine
• CAS: 459211-06-4
• 化学式: C₇H₁₁F₃N₄S
• mdl: MFCD06739348
• 分子量: 240.252
• InChiKey: KDJVEEQETRWSOS-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.2
• 重原子数：
  15
• 可旋转键数：
  4
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.714
• 拓扑面积：
  82
• 氢给体数：
  1
• 氢受体数：
  7

反应信息

• 作为产物：
  描述：

  正溴丁烷 、 4-氨基-3-巯基-5-三氟甲基-4H-1,2,4-三唑 在 sodium hydroxide 作用下， 以 水 为溶剂， 反应 4.0h， 以64%的产率得到3-(butylthio)-5-(trifluoromethyl)-4H-1,2,4-triazol-4-amine
  参考文献：
  名称：

  Synthesis, characterization and fungicidal activities of novel fluorinated 3,5-disubstituted-4H-1,2,4-triazol-4-amines

  摘要：

  Thiocarbohydrazide and substituted benzoyl hydrazine were used as starting materials to synthesize fifteen fluorinated 3,5-disubstituted-4H-1,2,4-triazol-4-amines. All the title compounds were characterized using IR, H-1 and F-19 NMR spectroscopy, mass spectrometry (MS) and elemental analysis. The structures of compounds 6g and 7 were confirmed by X-ray diffraction crystallography. The preliminary bioassay results showed that these compounds exhibited certain fungicidal activities against Rhizoctonia solani, Fusarium graminearum, Botrytis cinerea and Colletotrichum capsici at the concentration of 100 mu g/mL. (C) 2012 Elsevier B.V. All rights reserved.

  DOI：

  10.1016/j.jfluchem.2011.12.015

文献信息

• Synthesis, characterization and fungicidal activities of novel fluorinated 3,5-disubstituted-4H-1,2,4-triazol-4-amines
  作者：Min Chen、Xian-Feng Wang、Si-Si Wang、Yi-Xiao Feng、Feng Chen、Chun-Long Yang

  DOI：10.1016/j.jfluchem.2011.12.015

  日期：2012.3

  Thiocarbohydrazide and substituted benzoyl hydrazine were used as starting materials to synthesize fifteen fluorinated 3,5-disubstituted-4H-1,2,4-triazol-4-amines. All the title compounds were characterized using IR, H-1 and F-19 NMR spectroscopy, mass spectrometry (MS) and elemental analysis. The structures of compounds 6g and 7 were confirmed by X-ray diffraction crystallography. The preliminary bioassay results showed that these compounds exhibited certain fungicidal activities against Rhizoctonia solani, Fusarium graminearum, Botrytis cinerea and Colletotrichum capsici at the concentration of 100 mu g/mL. (C) 2012 Elsevier B.V. All rights reserved.