2,2-dimethyl-5-(4H-1,2,4-triazol-4-ylaminomethylene)-1,3-dioxane-4,6-dione

• 分子结构分类: 有机化合物 - 有机氧化合物
• 英文名称: 2,2-dimethyl-5-(4H-1,2,4-triazol-4-ylaminomethylene)-1,3-dioxane-4,6-dione
• 英文别名: 2,2-Dimethyl-5-[(1,2,4-triazol-4-ylamino)methylidene]-1,3-dioxane-4,6-dione；2,2-dimethyl-5-[(1,2,4-triazol-4-ylamino)methylidene]-1,3-dioxane-4,6-dione
• 化学式: C₉H₁₀N₄O₄
• 分子量: 238.203
• InChiKey: VOKYCOGJRXGNHU-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  0.4
• 重原子数：
  17
• 可旋转键数：
  2
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.33
• 拓扑面积：
  95.3
• 氢给体数：
  1
• 氢受体数：
  7

反应信息

• 作为产物：
  描述：

  4-氨基-1,2,4-三氮唑 、 5-(甲氧基甲烯基)-2,2-二甲基-1,3-二氧己环-4,6-二酮 反应 0.5h， 生成 2,2-dimethyl-5-(4H-1,2,4-triazol-4-ylaminomethylene)-1,3-dioxane-4,6-dione
  参考文献：
  名称：

  FT-IR and FT-Raman spectroscopies and DFT calculations of 2,2-dimethyl-5-(4H-1,2,4-triazol-4-ylaminomethylene)-1,3-dioxane-4,6-dione monohydrate

  摘要：

  In this work we present a study of the vibrational spectra of 2,2-dimethyl-5-(4H-1,2,4-triazol-4-ylaminomethylene)-1,3-dioxane-4,6-dione monohydrate, C9H10N4O4 center dot H2O. The FT-IR and FT-Raman spectra of the crystal were recorded at room temperature in the regions 400-4000 cm(-1) and 50-4000 cm(-1), respectively. Vibrational wavenumbers and wave vector were predicted using density functional theory calculations with the B3LYP functional and 6-31G(d,p) basis set. The descriptions of the normal modes were made after considering the Potential Energy Distribution (PED). A comparison with experimental spectra allowed us to assign all of the normal modes of the crystal. (C) 2013 Elsevier B.V. All rights reserved.

  DOI：

  10.1016/j.molstruc.2012.12.058

文献信息

• Exotic amino acids. 4. Synthesis of methyl esters of some N-heteroamino-methylenemalonic acids
  作者：D. Zicane、I. Ravinya、Z. Tetere、I. Rijkure、E. Gudriniece、U. Kalejs

  DOI：10.1007/bf02297688

  日期：2000.6
• FT-IR and FT-Raman spectroscopies and DFT calculations of 2,2-dimethyl-5-(4H-1,2,4-triazol-4-ylaminomethylene)-1,3-dioxane-4,6-dione monohydrate
  作者：G.M.M. Sampaio、A.M.R. Teixeira、H.D.M. Coutinho、D.M. de Sena Junior、P.T.C. Freire、P.E.S. Caselli、G.O.M. Gusmão、R.R.F. Bento、L.E. Silva

  DOI：10.1016/j.molstruc.2012.12.058

  日期：2013.4

  In this work we present a study of the vibrational spectra of 2,2-dimethyl-5-(4H-1,2,4-triazol-4-ylaminomethylene)-1,3-dioxane-4,6-dione monohydrate, C9H10N4O4 center dot H2O. The FT-IR and FT-Raman spectra of the crystal were recorded at room temperature in the regions 400-4000 cm(-1) and 50-4000 cm(-1), respectively. Vibrational wavenumbers and wave vector were predicted using density functional theory calculations with the B3LYP functional and 6-31G(d,p) basis set. The descriptions of the normal modes were made after considering the Potential Energy Distribution (PED). A comparison with experimental spectra allowed us to assign all of the normal modes of the crystal. (C) 2013 Elsevier B.V. All rights reserved.