1-(4-Methoxy-phenyl)-3-[1,2,4]triazol-1-yl-propan-1-one | 108664-74-0

• 分子结构分类: 有机化合物 - 有机氧化合物
• 英文名称: 1-(4-Methoxy-phenyl)-3-[1,2,4]triazol-1-yl-propan-1-one
• 英文别名: 1-(4-methoxyphenyl)-3-(1H-1,2,4-triazol-1-yl)propan-1-one；1-(4-methoxyphenyl)-3-(1,2,4-triazol-1-yl)propan-1-one
• CAS: 108664-74-0
• 化学式: C₁₂H₁₃N₃O₂
• mdl: MFCD10574946
• 分子量: 231.254
• InChiKey: MGQQHBPLUHITEX-UHFFFAOYSA-N

物化性质

• 熔点：
  60-61 °C
• 沸点：
  444.8±51.0 °C(Predicted)
• 密度：
  1.20±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  1.2
• 重原子数：
  17
• 可旋转键数：
  5
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.25
• 拓扑面积：
  57
• 氢给体数：
  0
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  1-(4-Methoxy-phenyl)-3-[1,2,4]triazol-1-yl-propan-1-one 在 溴 、 sodium acetate 、 溶剂黄146 作用下， 生成 2-bromo-1-(4-methoxyphenyl)-3-(1,2,4-triazol-1-yl)propan-1-one
  参考文献：
  名称：

  [α-（烷基羰基）-2-（1,2,4-三唑-1-基）]乙基-N，N-二烷基二硫代氨基甲酸酯衍生物的合成，结构和生物学活性

  摘要：

  设计并合成了七个含有N，N-二烷基二硫代氨基甲酸酯基的1,2,4-三唑化合物。使用红外光谱，元素分析，1 H NMR光谱和质谱法鉴定了它们的结构，在两种情况下通过单晶X射线衍射鉴定了它们的结构。生物学测试结果表明，这七种化合物均具有杀真菌和调节植物生长的活性。

  DOI：

  10.1002/jhet.5570430417
• 作为产物：
  描述：

  1H-1,2,4-三唑 、 1-(4-甲氧基苯基)-3-二甲氨基-1-丙酮盐酸盐 以 乙醇 、 水 为溶剂， 反应 16.0h， 生成 1-(4-Methoxy-phenyl)-3-[1,2,4]triazol-1-yl-propan-1-one
  参考文献：
  名称：

  Synthesis and antifungal activity of a series of novel 1,2-disubstituted propenones

  摘要：

  To find an antifungal agent other than those of the imidazole and triazole series, a new class of 1,2-disubstituted propenones I and II was prepared and tested for antifungal activity. Comparison of the structure-activity relationships showed that the conjugated structure of carbonyl and exomethylene groups in I and II plays an important role in potent antifungal activity. However, it is noteworthy that compounds 53, 54, and 56, which have a hydroxymethyl or methoxymethyl group instead of an exo-methylene group in I, also showed potent activity. Although many compounds exhibited strong antifungal activity in vitro, none showed activity in vivo of oral efficacy against subacute systemic candidiasis in mice.

  DOI：

  10.1021/jm00391a037

文献信息

• OGATA, MASARU;MATSUMOTO, HIROSHI;KIDA, SHIRO;SHIMIZU, SUMIO;TAWARA, KATSU+, J. MED. CHEM., 30,(1987) N 8, 1497-1502
  作者：OGATA, MASARU、MATSUMOTO, HIROSHI、KIDA, SHIRO、SHIMIZU, SUMIO、TAWARA, KATSU+

  DOI：——

  日期：——
• Synthesis and antifungal activity of a series of novel 1,2-disubstituted propenones
  作者：Masaru Ogata、Hiroshi Matsumoto、Shiro Kida、Sumio Shimizu、Katsuya Tawara、Yoshimi Kawamura

  DOI：10.1021/jm00391a037

  日期：1987.8

  To find an antifungal agent other than those of the imidazole and triazole series, a new class of 1,2-disubstituted propenones I and II was prepared and tested for antifungal activity. Comparison of the structure-activity relationships showed that the conjugated structure of carbonyl and exomethylene groups in I and II plays an important role in potent antifungal activity. However, it is noteworthy that compounds 53, 54, and 56, which have a hydroxymethyl or methoxymethyl group instead of an exo-methylene group in I, also showed potent activity. Although many compounds exhibited strong antifungal activity in vitro, none showed activity in vivo of oral efficacy against subacute systemic candidiasis in mice.
• Synthesis, structure and biological activities of [α-(alkylcarbonyl)-2-(1,2,4-triazol-1-yl)]ethyl-N,N-dialkydithiocarbamate derivatives
  作者：Fangfang Jian、Hailian Xiao、Chongyi Zhu、Liangzhong Xu

  DOI：10.1002/jhet.5570430417

  日期：2006.7

  N-dialkyldithiocarbamate group were designed and synthesized. Their structures were identified using infrared spectroscopy, element analysis, 1H NMR spectroscopy and mass spectrometry, and in two cases by single crystal X-ray diffraction. The result of the biological test showed that the seven compounds all have fungicidal and plant growth-regulating activities.

  设计并合成了七个含有N，N-二烷基二硫代氨基甲酸酯基的1,2,4-三唑化合物。使用红外光谱，元素分析，1 H NMR光谱和质谱法鉴定了它们的结构，在两种情况下通过单晶X射线衍射鉴定了它们的结构。生物学测试结果表明，这七种化合物均具有杀真菌和调节植物生长的活性。