4-氨基-5-丁基-4H-[1,2,4]三唑-3-硫醇 | 31821-69-9

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 中文名称: 4-氨基-5-丁基-4H-[1,2,4]三唑-3-硫醇
• 中文别名: 4-氨基-5-丁基-2H-1,2,4-三唑-3-硫酮
• 英文名称: 3-n-butyl-4-amino-5-mercapto-4H-s-triazole
• 英文别名: 4-amino-5-butyl-2,4-dihydro-[1,2,4]triazole-3-thione；4-amino-5-butyl-4H-1,2,4-triazole-3-thiol；4-amino-3-butyl-1H-1,2,4-triazole-5-thione
• CAS: 31821-69-9
• 化学式: C₆H₁₂N₄S
• mdl: MFCD02252170
• 分子量: 172.254
• InChiKey: TVBCCWGVCZSXFD-UHFFFAOYSA-N

物化性质

• 熔点：
  96-97 °C
• 沸点：
  249.1±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)：
  0.6
• 重原子数：
  11
• 可旋转键数：
  3
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.666
• 拓扑面积：
  85.7
• 氢给体数：
  2
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  4-氨基-5-丁基-4H-[1,2,4]三唑-3-硫醇 、 alkaline earth salt of/the/ methylsulfuric acid 在 potassium carbonate 作用下， 以 乙醇 、 水 为溶剂， 反应 5.0h， 以28%的产率得到3-butyl-6-(4-chlorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
  参考文献：
  名称：

  Mohan, Jag; Rathee, Anju, Indian Journal of Heterocyclic Chemistry, 2011, vol. 21, # 2, p. 117 - 120

  摘要：

  DOI：
• 作为产物：
  描述：

  正戊酸 生成 4-氨基-5-丁基-4H-[1,2,4]三唑-3-硫醇
  参考文献：
  名称：

  Zhang Zi-Yi, Zhao Lan, Li Ming, Li Zheng-Ming, Liao Ren-An, Youji huaxue (Org. Chem), 14 (1994) N 1, S 74-80

  摘要：

  DOI：

文献信息

• Microwave-assisted Solvent-free Synthesis of 3-alkyl-6-aryl[1,2,4] triazolo[3,4-b][1,3,4]thiadiazines
  作者：Xin-Ping Hui、Ren-Lin Wang、Zi-Yi Zhang

  DOI：10.3184/030823407x198203

  日期：2007.2

  An efficient microwave-assisted solvent-free synthesis of 3-alkyl-6-aryl[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine derivatives is reported. Twelve derivatives have been synthesised in excellent yields in short reaction times.

  报告了一种有效的微波辅助无溶剂合成 3-烷基-6-芳基 [1,2,4] 三唑并 [3,4-b][1,3,4] 噻二嗪衍生物。已经在很短的反应时间内以极好的收率合成了 12 种衍生物。
• Structure of 4-amino-3-butyl-1,2,4-triazole-5-thione: Relation to derivatives with H, Me, Et, and Pr in the 3-position
  作者：La Keya A. Belcher、Philip J. Squattrito

  DOI：10.1007/s10870-005-9043-7

  日期：2006.3

  The compound 4-amino-3-butyl-1,2,4-triazole-5-thione [crystal data: C6H12N4S, triclinic, P $$ \bar 1$$ , Z = 2, a = 7.546(2), b = 11.217(3), c = 5.681(1) Å, α = 103.12(2), β  = 91.33(2), γ = 72.41(2)°, V = 445.9(2) Å3] contains an essentially planar triazole ring with the butyl group rotated out of the plane by approximately 104°. The molecules form hydrogen-bonded dimers through intermolecular N–H $$ \cdots $$ S interactions involving the thione sulfur atom and the protonated nitrogen atom on the ring. These units are then linked into columns through N–H $$ \cdots $$ N hydrogen bonds between the amine group and the unsubstituted ring N atom of adjacent molecules. The structural features of this compound are compared with those of the corresponding triazoles with H, methyl, ethyl and propyl groups on the 3-carbon.

  化合物4-氨基-3-丁基-1,2,4-三唑-5-硫酮[晶体数据：C6H12N4S，三斜晶系，P $$ \bar 1$$ ，Z = 2，a = 7.546(2)，b = 11.217(3)，c =&
• Synthesis of 3-(3-Alkyl-5-thioxo-1H-4,5-dihydro-1,2,4-triazol-4-yl)aminocarbonylchromones
  作者：Linghua Cao、Lin Zhang、Pengyuan Cui

  DOI：10.1023/b:cohc.0000037320.27881.27

  日期：2004.5
• Synthesis of 3-Alkyl-6-aryl(arylamino)-7<i>H</i>-[1,2,4]triazolo- [3,4-b][1,3,4]thiadiazines
  作者：A. M. Demchenko、V. A. Yanchenko、M. O. Lozinskii

  DOI：10.1023/b:rujo.0000003197.78674.d6

  日期：2003.7

  Starting from 5-alkyl-4-amino-4H-1,2,4-triazole-3-thiols and substituted chloroacetanilides, the corresponding (5-alkyl-4-amino-4H-1,2,4-triazol-3-ylsulfanyl)acetanilides were synthesized. The products underwent intramolecular cyclization in boiling phosphoryl chloride to afford 3-alkyl-6-arylamino-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazines. 3-Alkyl-6-aryl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine hydrobromides were obtained by reaction of 5-alkyl-4-amino-4H-1,2,4-triazole-3-thiols with substituted phenacyl bromides.
• Albrecht,W.L. et al., Journal of Heterocyclic Chemistry, 1978, vol. 15, p. 209 - 215
  作者：Albrecht,W.L. et al.

  DOI：——

  日期：——