5-methyltetrazole sodium salt | 40370-03-4

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 英文名称: 5-methyltetrazole sodium salt
• 英文别名: sodium 5-methyltetrazolate；sodium;5-methyl-1,2,4-triaza-3-azanidacyclopenta-1,4-diene
• CAS: 40370-03-4
• 化学式: C₂H₃N₄*Na
• 分子量: 106.062
• InChiKey: USVZWCDOKPAGPG-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -3.86
• 重原子数：
  7.0
• 可旋转键数：
  0.0
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.5
• 拓扑面积：
  52.77
• 氢给体数：
  0.0
• 氢受体数：
  3.0

反应信息

• 作为反应物：
  描述：

  silver nitrate 、 5-methyltetrazole sodium salt 以 水 为溶剂， 反应 0.17h， 以96.3%的产率得到5-methyl tetrazole
  参考文献：
  名称：

  Dancing with 5-substituted monotetrazoles, oxygen-rich ions, and silver: towards primary explosives with positive oxygen balance and excellent energetic performance

  摘要：

  展示了基于ECP的两种具有正氧平衡（基于CO2）的初级炸药的例子，分别为[Ag5NT4NO3]n和[Ag5NT4ClO4]n。

  DOI：

  10.1039/c8ta12506f
• 作为产物：
  描述：

  乙腈 在 sodium azide 作用下， 反应 48.0h， 以70%的产率得到5-methyltetrazole sodium salt
  参考文献：
  名称：

  金属四唑配位聚合物的合成和结构。

  摘要：

  金属盐，NaN3和各种腈通过有机腈和叠氮化钠的[2 + 3]环加成反应生成的各种腈水合（溶剂）热合成了两种盐和七种含四唑基配体的铜（I / II）和银（I）配位聚合物。 。研究还表明，在某些情况下，叠氮化物可以在金属四唑配合物的原位合成中发挥双重作用，即金属四唑配体和共配体在基于四唑的配位配合物中的起始原料。化合物和是铵盐和5-甲基四唑钠的简单盐。化合物具有3D框架，具有相交的通道和由混合价Cu8簇构成的前所未有的（4（9）.6（6））拓扑。化合物和是同构的，并具有由[M2（mtta）] +（Hmtta = 5-甲基四唑）碳带和[M2（N3）] +（M = Cu，Ag）层两种类型的结构图案构成的3-D有机-无机骨架。 mu（4）-1,1,1,3叠氮化物。化合物是具有（4（2）.8（4））（Cu）（4（2）.8（2）.10（2））（tta）拓扑结构的3-D四连接手性络合物。的结构由2-D三层

  DOI：

  10.1039/b518052j

文献信息

• Synthesis and muscarinic activities of quinuclidin-3-yltriazole and -tetrazole derivatives
  作者：Harry J. Wadsworth、Sarah M. Jenkins、Barry S. Orlek、Frederick Cassidy、Michael S. G. Clark、Frank Brown、Graham J. Riley、Diane Graves、Julie Hawkins、Christopher B. Naylor

  DOI：10.1021/jm00085a016

  日期：1992.4

  The synthesis of 15 methyl or unsubstituted 1,2,3-triazoles, 1,2,4-triazoles, and tetrazoles additionally substituted with a 1-azabicyclo[2.2.2]octan-3-yl group is described. The potency and efficacy of these compounds as muscarinic ligands were determined in radioligand binding assays using [3H]oxotremorine and [3H]quinuclidinyl benzilate. Potency and efficacy were found in compounds in which the

  描述了另外被1-氮杂双环[2.2.2] octan-3-基取代的15个甲基或未取代的1,2,3-三唑，1,2,4-三唑和四唑的合成。这些化合物作为毒蕈碱配体的效力和功效是在放射性配体结合测定中使用[3H]氧代苯甲酸和[3H]奎宁环烷基苯磺酸盐测定的。在其中唑部分通过碳原子或氮原子连接至氮杂双环的化合物中发现了效力和功效。计算了C链和新型N链化合物的静电势图。确定了相对于氮杂双环的静电最小值的位置和深度与化合物的效力和功效之间的关系。
• Alkylation of tetrazoles with 1-halomethyl-2-methoxydiazene 1-oxides
  作者：S. V. Nikitin、G. A. Smirnov

  DOI：10.1007/s11172-023-3938-3

  日期：2023.7

  derivatives of 2-methoxydiazene 1-oxides was developed. It was shown that alkylation of tetrazole salts with bromomethyl and iodomethyl derivatives gave the mixtures of two isomers at the positions 1 and 2 of the tetrazole ring. Alkylation of 5-nitrotetrazole selectively afforded the isomer at the N(2) position of the tetrazole ring.

  开发了2-甲氧基二氮烯1-氧化物的卤甲基衍生物的合成。结果表明，四唑盐与溴甲基和碘甲基衍生物的烷基化在四唑环的1和2位上得到两种异构体的混合物。5-硝基四唑的烷基化选择性地在四唑环的N(2)位提供异构体。
• Kreutzer, Peter H.; Weis, Johann Ch.; Bock, Henning, Chemische Berichte, 1983, vol. 116, # 7, p. 2691 - 2707
  作者：Kreutzer, Peter H.、Weis, Johann Ch.、Bock, Henning、Erbe, Juergen、Beck, Wolfgang

  DOI：——

  日期：——
• Substituent variation in azabicyclic triazole- and tetrazole-based muscarinic receptor ligands
  作者：Sarah M. Jenkins、Harry J. Wadsworth、Steven Bromidge、Barry S. Orlek、Paul A. Wyman、Graham J. Riley、Julie Hawkins

  DOI：10.1021/jm00091a007

  日期：1992.6

  The effect of variation of the 1-azabicyclic substituent on the novel 1,2,3-triazol-4-yl-, 1,2,4-triazol-1-yl-, tetrazol-5-yl-, and tetrazol-2-yl-based muscarinic receptor ligands ha, been studied, and the exo-azabicyclic[2.2.1]hept-3-yl substituent was found to give the most potent and efficacious compounds. In addition, variation of the second substituent on 1,2,4-triazol-1-yl- and tetrazol-2-yl-based muscarinic receptor ligands has yielded a series of novel compounds with high potencies and efficacies, ranging from full agonists to antagonists. Small lipophilic electron withdrawing substituents give potent but low efficacy compounds, while small polar electron donating substituents give potent and efficacious compounds. The activity of these compounds is described in terms of a model of the receptor involving lipophilic and hydrogen bonding interactions. These compounds provide muscarinic ligands with high potency and a range of efficacies suitable for testing as candidate drugs in the treatment of Alzheimer's disease.
• Regiospecific coordination of ambidentate tetrazoles to cobalt oximes
  作者：Nicholas E. Takach、Elizabeth M. Holt、Nathaniel W. Alcock、Ronald A. Henry、John H. Nelson

  DOI：10.1021/ja00529a017

  日期：1980.4