3-(o-chlorophenoxy)methyl-4-phenyl-5-mercapto-1,2,4-triazole | 64910-34-5

• 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-(o-chlorophenoxy)methyl-4-phenyl-5-mercapto-1,2,4-triazole
• 英文别名: 5-(2-chlorophenoxymethyl)-4-phenyl-4H-1,2,4-triazole-3-thiol；3-[(2-chlorophenoxy)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione
• CAS: 64910-34-5
• 化学式: C₁₅H₁₂ClN₃OS
• mdl: MFCD01647434
• 分子量: 317.799
• InChiKey: UPOKCEDDNKPMMM-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.9
• 重原子数：
  21
• 可旋转键数：
  4
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.066
• 拓扑面积：
  69
• 氢给体数：
  1
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  2-chloro-N-(5-chloro-2,3-dihydro-3-benzofuryl)acetamide 、 3-(o-chlorophenoxy)methyl-4-phenyl-5-mercapto-1,2,4-triazole 在 potassium carbonate 作用下， 以 丙酮 为溶剂， 反应 10.0h， 以82%的产率得到N-(5-Chloro-2,3-dihydro-benzofuran-3-yl)-2-[5-(2-chloro-phenoxymethyl)-4-phenyl-4H-[1,2,4]triazol-3-ylsulfanyl]-acetamide
  参考文献：
  名称：

  Synthesis of some triazolyl-benzofuranamine derivatives

  摘要：

  The synthesis of some triazoly-benzofuranamine derivatives starting from 2-chloro-N-(5-substituted-2,3-dihydro-3-benzofuryl)acetamides and 3-(aryloxyalkyl)-4-ethyl/phenyl-5-mercapto-1,2,4-triazoles is described. The chemical structures of the compounds were elucidated. The prepared compounds were tested for herbicidal activity. (C) 2002 Editions scientifiques et medicales Elsevier SAS. All rights reserved.

  DOI：

  10.1016/s0014-827x(02)01251-x
• 作为产物：
  描述：

  2-[(2-chlorophenoxy)acetyl]-N-phenylhydrazinecarbothioamide 、 sodium hydroxide 生成 3-(o-chlorophenoxy)methyl-4-phenyl-5-mercapto-1,2,4-triazole
  参考文献：
  名称：

  TUTOVEANU M.; COMANITA E.; VATA M., DOKL. BOLG. AN, 1977, 30, NO 7, 1047-1050

  摘要：

  DOI：

文献信息

• [EN] USE OF DERIVATIVES OF 2, 4-DIHYDRO-[1,2,4]TRIAZOLE-3-THIONE AS INHIBITORS O FTEH ENZYME MYELOPEROXIDASE (MPO)<br/>[FR] UTILISATION DE DERIVES DE 2, 4-DIHYDRO-[1,2,4]TRIAZOLE-3-THIONES COMME INHIBITEURS DE L'ENZYME MYELOPEROXYDASE (MPO)
  申请人：ASTRAZENECA AB

  公开号：WO2004096781A1

  公开（公告）日：2004-11-11

  There is disclosed the use of a compound of formula (I) wherein X, Y, W and Q are as defined in the specification, and pharmaceutically acceptable salts thereof, in the manufacture of a medicament, for the treatment or prophylaxis of diseases or conditions in which inhibition of the enzyme myeloperoxidase (MPO) is beneficial. Certain novel compounds of formula (I) and pharmaceutically acceptable salts thereof are disclosed, together with processes for their preparation. The compounds of formulae (I) are MPO inhibitors and are thereby particularly useful in the treatment or prophylaxis of neuroinflammatory disorders.

  揭示了使用公式(I)中X、Y、W和Q如规范中定义的化合物及其药用盐，在制造药物中用于治疗或预防对髓过氧化物酶（MPO）抑制有益的疾病或症状。公开了某些公式(I)的新化合物及其药用盐，以及它们的制备方法。公式(I)的化合物是MPO抑制剂，因此在治疗或预防神经炎症性疾病中特别有用。
• Use of derivatives of 2, 4-dihydro-[1,2,4] triazole-3-thione as inhibitors of the enzyme myeloperoxidase (mpo)
  申请人：Svensson Mats

  公开号：US20070093483A1

  公开（公告）日：2007-04-26

  There is disclosed the use of a compound of formula (I) wherein X, Y, W and Q are as defined in the specification, and pharmaceutically acceptable salts thereof, in the manufacture of a medicament, for the treatment or prophylaxis of diseases or conditions in which inhibition of the enzyme myeloperoxidase (MPO) is beneficial. Certain novel compounds of formula (I) and pharmaceutically acceptable salts thereof are disclosed, together with processes for their preparation. The compounds of formulae (I) are MPO inhibitors and are thereby particularly useful in the treatment or prophylaxis of neuroinflammatory disorders.

  本发明揭示了使用化合物(I)的使用，其中X、Y、W和Q如规范中所定义，以及其药学上可接受的盐，在制造药物方面，用于治疗或预防抑制髓过氧化物酶（MPO）酶有益的疾病或状况。揭示了某些新型化合物(I)及其药学上可接受的盐，以及其制备方法。化合物(I)的MPO抑制剂，因此特别适用于治疗或预防神经炎症性疾病。
• Bahel; Dubey; Nath, Journal of the Indian Chemical Society, 1982, vol. 59, # 10, p. 1127 - 1129
  作者：Bahel、Dubey、Nath、et al.

  DOI：——

  日期：——
• USE OF DERIVATIVES OF 2, 4-DIHYDRO- 1,2,4 TRIAZOLE-3-THIONE AS INHIBITORS OF THE ENZYME MYELOPEROXIDASE (MPO)
  申请人：AstraZeneca AB

  公开号：EP1620410A1

  公开（公告）日：2006-02-01
• Synthesis of some triazolyl-benzofuranamine derivatives
  作者：G. Turan-Zitouni、Z.A. Kaplancıklı、A. Özdemir

  DOI：10.1016/s0014-827x(02)01251-x

  日期：2002.7

  The synthesis of some triazoly-benzofuranamine derivatives starting from 2-chloro-N-(5-substituted-2,3-dihydro-3-benzofuryl)acetamides and 3-(aryloxyalkyl)-4-ethyl/phenyl-5-mercapto-1,2,4-triazoles is described. The chemical structures of the compounds were elucidated. The prepared compounds were tested for herbicidal activity. (C) 2002 Editions scientifiques et medicales Elsevier SAS. All rights reserved.