26621-32-9 ((1H-1,2,4-Triazole, 3,5-dinitro-)

快速询单

结构式：

1H-1,2,4-Triazole, 3,5-dinitro-MOL文件

CAS号：

26621-32-9

英文名称：

1H-1,2,4-Triazole, 3,5-dinitro-

分子式：

C₂HN₅O₄

分子量：

159.060438871384

1H-1,2,4-Triazole, 3,5-dinitro-(26621-32-9)名称与标识符

名称

英文别名：

1H-1,2,4-Triazole, 3,5-dinitro-;3,5-dinitro-1H-1,2,4-triazole;SXMBECNFEHPCNP-UHFFFAOYSA-N;DTXSID10391032;26621-32-9;AKOS005591937;EU-0050745;3,5-dinitro-1,2,4-triazole;STK669214;SCHEMBL1172467;

标识符

InChIKey：

SXMBECNFEHPCNP-UHFFFAOYSA-N

Inchi：

1S/C2HN5O4/c8-6(9)1-3-2(5-4-1)7(10)11/h(H,3,4,5)

SMILES：

[O-][N+](C1=NC([N+](=O)[O-])=NN1)=O

1H-1,2,4-Triazole, 3,5-dinitro-(26621-32-9)物化性质

实验特性

PSA : 127.85

计算特性

精确分子量 : 159.00293
氢键供体数量 : 1
氢键受体数量 : 6
可旋转化学键数量 : 0
同位素质量 : 159.00285353g/mol
重原子数量 : 11
复杂度 : 182
同位素原子数量 : 0
确定原子立构中心数量 : 0
不确定原子立构中心数量 : 0
确定化学键立构中心数量 : 0
不确定化学键立构中心数量 : 0
共价键单元数量 : 1
疏水参数计算参考值（XlogP） : 0.3
拓扑分子极性表面积 : 133Å²

1H-1,2,4-Triazole, 3,5-dinitro-(26621-32-9)相关文献

1. Preparation and characterization of 3,5-dinitro-1H-1,2,4-triazole
R. Haiges,G. Bélanger-Chabot,S. M. Kaplan,K. O. Christe Dalton Trans. 2015 44 7586
2. Synthesis and structural characterization of 3,5-dinitro-1,2,4-triazolates
R. Haiges,G. Bélanger-Chabot,S. M. Kaplan,K. O. Christe Dalton Trans. 2015 44 2978
3. Energized nitro-substituted azoles through ether bridges
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4. Asymmetrically substituted 5,5′-bistriazoles – nitrogen-rich materials with various energetic functionalities
Alexander A. Dippold,Thomas M. Klap?tke,Michaela Oswald Dalton Trans. 2013 42 11136
5. 3-Nitro-1-(2H-tetrazol-5-yl)-1H-1,2,4-triazol-5-amine (HANTT) and its energetic salts: highly thermally stable energetic materials with low sensitivity
Chengming Bian,Man Zhang,Chuan Li,Zhiming Zhou J. Mater. Chem. A 2015 3 163
6. 1,3,4-Oxadiazole based thermostable energetic materials: synthesis and structure–property relationship
Tingou Yan,Guangbin Cheng,Hongwei Yang New J. Chem. 2020 44 6643
7. The unique synthesis and energetic properties of a novel fused heterocycle: 7-nitro-4-oxo-4,8-dihydro-[1,2,4]triazolo[5,1-d][1,2,3,5]tetrazine 2-oxide and its energetic salts
Chengming Bian,Xiao Dong,Xiuhui Zhang,Zhiming Zhou,Man Zhang,Chuan Li J. Mater. Chem. A 2015 3 3594