5-氯-2,4-二氢-[1,2,4]三氮唑-3-酮 | 1003-34-5

• 分子结构分类: 有机化合物 - 有机卤素化合物 - 芳基卤化物
• 中文名称: 5-氯-2,4-二氢-[1,2,4]三氮唑-3-酮
• 英文名称: 3-chloro-1,2,4-triazol-5(1H,4H)-one
• 英文别名: 5-chloro-1,2,4-triazol-3-one；5-chloro-2,4-dihydro-[1,2,4]triazol-3-one；3-Chlor-1,2,4-triazol-5-on；5-chloro-2,4-dihydro-3H-1,2,4-triazol-3-one；3-chloro-1,4-dihydro-1,2,4-triazol-5-one
• CAS: 1003-34-5
• 化学式: C₂H₂ClN₃O
• mdl: MFCD09995740
• 分子量: 119.51
• InChiKey: QTCHAFLCTXFFIZ-UHFFFAOYSA-N

物化性质

• 熔点：
  197-200 °C
• 密度：
  2.11±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  0.3
• 重原子数：
  7
• 可旋转键数：
  0
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  53.5
• 氢给体数：
  2
• 氢受体数：
  2

安全信息

• 海关编码：
  2933990090

文献信息

• Adamantylazoles: VIII. Acid-catalyzed adamantylation of 1,2,4-triazol-5-ones
  作者：A. D. Amandurdyeva、V. V. Saraev、N. E. Kuz’mina、E. L. Golod

  DOI：10.1007/s11176-005-0151-z

  日期：2004.8

  3-R-1,2,4-Triazol-5-ones are adamantylated in sulfuric acid. The reaction involves the N1 atom of the ring. 4-Adamantyl-1-methyl-, 1-adamantyl-4-methyl-, and 1,4-diadamantyl-1,2,4-triazol-5-ones were also prepared. Therewith, it was found that N1 exhibits a higher reactivity than N4.

  3-R-1,2,4-三唑-5-酮在硫酸中发生金刚烷化反应。反应涉及环的 N1 原子。还制备了 4-金刚烷基-1-甲基、1-金刚烷基-4-甲基和 1,4-二金刚烷基-1,2,4-三唑-5-酮。结果发现，N1 的反应活性高于 N4。
• [EN] METHODS OF TREATMENT WITH AMINOLEVULINIC ACID SYNTHASE 2 (ALAS2) MODULATORS<br/>[FR] MÉTHODE DE TRAITEMENT À L'AIDE DE MODULATEURS DE L'ACIDE AMINOLÉVULINIQUE SYNTHASE 2 (ALAS2)
  申请人：AGIOS PHARMACEUTICALS INC

  公开号：WO2020247819A3

  公开（公告）日：2021-02-25
• Synthesis of [3-14C]- and [5-14C]-labelled 5-nitro-1,2,4-triazol-3-one (NTO) and study of its chemical decomposition
  作者：L. Le Campion、S. de Suzzoni-Dezard、N. Robic、A. Vandais、P. Varenne、J. P. Noel、J. Ouazzani

  DOI：10.1002/(sici)1099-1344(199912)42:12<1203::aid-jlcr276>3.0.co;2-f

  日期：1999.12

  The chemical decomposition of NTO 1 and its corresponding amine ATO 2 was investigated. To make easier the identification of the decomposition products, we synthesized C-14-labelled NTO and ATO. Our results confirmed the high stability of the NTO triazolone ring. Its scission can be achieved partially by sulfuric acid under intensive heat and pressure. The triazolone ring of ATO was cleaved in alkaline solution. Carbon dioxide is evolved leaving a polar compound assumed to be aminoguanidine. The deamination of ATO was achieved by nitrosation. In dilute HCl (0.15N), 2 equivalents of NO2- lead to the triazolone: Lb, through a radical de-diazotation of the diazo intermediate. With 3 to 10 equivalents of NO2-, the nitrosation leads exclusively to the azide 6.