2-methyl-5-methylthio-1,2,4-triazin-3(2H)-one | 57360-31-3

• 分子结构分类: 有机化合物 - 有机硫化合物 - 硫醚类
• 英文名称: 2-methyl-5-methylthio-1,2,4-triazin-3(2H)-one
• 英文别名: 2-Methyl-5-methylmercapto-3-oxo-2,3-dihydro-1,2,4-triazin；4-S-Methyl-1-methyl-4-thio-6-aza-uracil; 3-Oxo-5-methylmercapto-2-methyl-2,3-dihydro-1,2,4-triazin；2-methyl-5-methylsulfanyl-2H-[1,2,4]triazin-3-one；2-methyl-5-methylsulfanyl-1,2,4-triazin-3-one
• CAS: 57360-31-3
• 化学式: C₅H₇N₃OS
• 分子量: 157.196
• InChiKey: DXPIYKPRNBDDGR-UHFFFAOYSA-N

物化性质

• 沸点：
  231.7±23.0 °C(Predicted)
• 密度：
  1.37±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  0.5
• 重原子数：
  10
• 可旋转键数：
  1
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.4
• 拓扑面积：
  70.3
• 氢给体数：
  0
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  2-methyl-5-methylthio-1,2,4-triazin-3(2H)-one 在 sodium tetrahydroborate 作用下， 以 甲醇 为溶剂， 反应 2.0h， 以82.5%的产率得到2-methyl-4,5-dihydro-1,2,4-triazin-3(2H)-one
  参考文献：
  名称：

  Nakayama, Yoshinori; Sanemitsu, Yuzuru; Mizutani, Masato, Journal of Heterocyclic Chemistry, 1981, vol. 18, p. 631 - 632

  摘要：

  DOI：
• 作为产物：
  描述：

  异丙醚 、 3-氧代-5-甲基硫代-2,3-二氢-1,2,4-三嗪 以 乙醇 、 水 、 N,N-二甲基甲酰胺 、 paraffin 为溶剂， 生成 2-methyl-5-methylthio-1,2,4-triazin-3(2H)-one
  参考文献：
  名称：

  Cyclohexane derivatives difunctionalised in 1,4 as ligands of 5T H1A receptors

  摘要：

  本发明涉及一种新型的1,4-双官能团化环己烷衍生物，其通式为(1)，其中A代表如(IIa)所示的基团，其中Ar本身代表苯基或嘧啶基等芳香结构，可选择性地被一个或多个如C1-C3烷基、C1-C3烷氧基、三氟甲基或卤素等基团取代(IIb)；B代表如下的杂环基团：2位取代的3,5-二氧代-(2H,4H)-1,2,4-三嗪(IIIa)；5位取代的3-氧代-(2H)-1,2,4-三嗪(IIIb)；R代表C1-C3烷基的3,5-二氧代-6-氨基-(2H,4H)-1,2,4-三嗪(IIIc)。本发明还涉及与药学上可接受的酸形成的通式I化合物的盐。此外，本发明还涉及各种“顺式”和“反式”异构体以及具有不对称碳的各种对映异构体。

  公开号：

  US06191130B1

文献信息

• Cyclohexane derivatives difunctionalised in 1,4 as ligands of 5T H1A receptors
  申请人：Pierre Fabre Medicament

  公开号：US06191130B1

  公开（公告）日：2001-02-20

  The invention concerns novel cyclohexane derivatives difunctionalised in 1.4 of general formula (1) in which A represents a group such as (IIa) in which Ar itself represents an aromatic structure such as phenyl or pyrimidinyl optionally substituted by one or several groups such as C1-C3 alkyl, C1-C3 alkoxy, trifluoromethyl or halogen (IIb); B represents a heterocyclic group such as: 3,5-dioxo-(2H,4H)-1,2,4 triazine substituted in position 2 (IIIa); 3-oxo-(2H)-1,2,4 triazine substituted in position 5 (IIIb); 3,5-dioxo-6-amino-(2H,4H)-1,2,4-triazine (IIIc) in which R represents a C1-C3 alkyl group. The invention also concerns the salts of compounds of general formula I with pharmaceutically acceptable acids. It also concerns the various “cis” and “trans” isomers and the various enantiomers with asymmetric carbons.

  本发明涉及一种新型的1,4-双官能团化环己烷衍生物，其通式为(1)，其中A代表如(IIa)所示的基团，其中Ar本身代表苯基或嘧啶基等芳香结构，可选择性地被一个或多个如C1-C3烷基、C1-C3烷氧基、三氟甲基或卤素等基团取代(IIb)；B代表如下的杂环基团：2位取代的3,5-二氧代-(2H,4H)-1,2,4-三嗪(IIIa)；5位取代的3-氧代-(2H)-1,2,4-三嗪(IIIb)；R代表C1-C3烷基的3,5-二氧代-6-氨基-(2H,4H)-1,2,4-三嗪(IIIc)。本发明还涉及与药学上可接受的酸形成的通式I化合物的盐。此外，本发明还涉及各种“顺式”和“反式”异构体以及具有不对称碳的各种对映异构体。
• Mesoionic dimethyl derivatives of some 1,2,4-triazinones. The course of the reaction of 3,5-dimethoxy, 3-methoxy-5-methylthio, 5-methoxy-3- methylthio and 3,5-bis(methylthio)-1,2,4-triazine with methyl iodide
  作者：Alois Pískala、Jiří Gut、Pavel Fiedler、Milena Masojídková、David Šaman、Radek Liboska

  DOI：10.1002/jhet.5570300523

  日期：1993.10

  (1a) with methyl iodide was found to give depending on the reaction time triazinium iodide 2a, triaziniumolates 4a and 6a as well as methoxytriazinones 7a and 8a. Thermolysis of 2a gave triaziniumolates 4a and 6a. Reaction of 2a, 4a or methoxytriazinone 9a with methyl iodide in acetonitrile yielded as the sole product 6a. Reaction of 3-methoxy-5-methylthio-1,2,4-tri-azine (1b) with methyl iodide gave triazinium

  发现用碘甲烷处理3,5-二甲氧基-1,2,4-三嗪（1a）取决于反应时间，碘化三嗪鎓2a，三嗪酸酯4a和6a以及甲氧基三嗪酮7a和8a。热分解图2a给出triaziniumolates图4a和6a中。的反应图2a，图4a或methoxytriazinone 9A与甲基碘的乙腈溶液，得到作为唯一的产物6A。3-甲氧基-5-甲硫基1,2,4-三嗪（1b）与碘甲烷的反应生成碘化三嗪2b和甲硫基三嗪酮7b。2a，b的水解得到4a。5-甲氧基-3-甲硫基1,2,4-三嗪（1c）与甲基碘的反应生成碘化三嗪鎓2c，三嗪醇酸酯4b，碘化三嗪鎓5b和三嗪酮8b。2c的水解产生4b，其热水解得到4b和5b的混合物。的反应图2c，图4b和三嗪酮9B与甲基碘，得到图5b。3,5-双（甲硫基）-1,2,4-三嗪的处理（发现1d）与甲基碘一起产生N 1和N 2甲硫醇的混合物2d和3d，其分别水解产生4b和8b。6-甲
• NAKAYAMA YOSHINORI; SANEMITSU YUZURU; MIZUTANI MASATO; YOSHIOKA HIROSUKE, J. HETEROCYCL. CHEM., 1981, 18, NO 3, 631-632
  作者：NAKAYAMA YOSHINORI、 SANEMITSU YUZURU、 MIZUTANI MASATO、 YOSHIOKA HIROSUKE

  DOI：——

  日期：——
• 3-oxo-2(H)-1,2,4-triazine derivatives as ligands of 5 HT1A receptors
  申请人：Pierre Fabre Medicament

  公开号：US06303603B1

  公开（公告）日：2001-10-16

  The invention concerns novel 3-oxo-(2H)-1,2,4-triazine derivatives of general formula (I) in which R1 represents: hydrogen, when A is an optionally substituted nitrogen atom; a linear or branched 1-C4 alkyl group; a C1-C4phenyl alkyl group, the phenyl ring being optionally substituted by one or several groups such as C1-C4 alkyl, C1-C3 alkoxy, halogen, trifluoromethyl. R2 represents: hydrogen; a linear or branched C1-C4 alkyl radical; a C1-C4 phenyl or phenylalkyl group, the phenyl ring being optionally substituted by one or several groups such as C1-C4 alkyl, C1-C3 alkoxy, halogen, trifluoromethyl. A represents an oxygen atom or a nitrogen atom optionally NR3 substituted. R3 represents hydrogen or a methyl group. B represents a group such as (IIa) in which Ar itself represents an aromatic structure such as phenyl, pyridyl or pyrimidyl, optionally substituted by one or several groups such as C1-C3 alkyl, C1-C3 alkoxy, hydroxy, trifluoromethyl or halogen and n can be whole numbers ranging between 3 and 5; (IIb) in which Ar is as defined in formula (IIa) and m can be a whole number ranging between 1 and 2; (IIc) in which R4 represents hydrogen or a C1-C3 alkyl group and n can be whole numbers ranging between 3 and 5.

  本发明涉及通式(I)的新型3-氧代-(2H)-1,2,4-三嗪衍生物，其中R1代表：当A为可选择性取代的氮原子时，氢；线性或支链的C1-C4烷基；C1-C4苯基烷基，苯环可选择性地被一个或多个如C1-C4烷基、C1-C3烷氧基、卤素、三氟甲基的基团取代。R2代表：氢；线性或支链的C1-C4烷基；C1-C4苯基或苯基烷基，苯环可选择性地被一个或多个如C1-C4烷基、C1-C3烷氧基、卤素、三氟甲基的基团取代。A代表氧原子或可选择性NR3取代的氮原子。R3代表氢或甲基。B代表如(IIa)的基团，其中Ar本身代表如苯基、吡啶基或嘧啶基的芳香结构，可选择性地被一个或多个如C1-C3烷基、C1-C3烷氧基、羟基、三氟甲基或卤素的基团取代，n可以是3至5的整数；(IIb)中Ar的定义同(IIa)，m可以是1至2的整数；(IIc)中R4代表氢或C1-C3烷基，n可以是3至5的整数。
• Nakayama, Yoshinori; Sanemitsu, Yuzuru; Mizutani, Masato, Journal of Heterocyclic Chemistry, 1981, vol. 18, p. 631 - 632
  作者：Nakayama, Yoshinori、Sanemitsu, Yuzuru、Mizutani, Masato、Yoshioka, Hirosuke

  DOI：——

  日期：——