4219-06-1 ((5-Nitro-3H-1,2,4-triazol-3-one)

快速询单

结构式：

5-Nitro-3H-1,2,4-triazol-3-oneMOL文件

CAS号：

4219-06-1

英文名称：

5-Nitro-3H-1,2,4-triazol-3-one

分子式：

C₂N₄O₃

分子量：

128.046399116516

5-Nitro-3H-1,2,4-triazol-3-one(4219-06-1)名称与标识符

名称

英文别名：

5-Nitro-3H-1,2,4-triazol-3-one;4219-06-1;NS00123896;SCHEMBL332553;5-nitro-1;DTXSID90436379;

标识符

InChIKey：

NVKJOXRVEKMMHS-UHFFFAOYSA-N

Inchi：

1S/C2N4O3/c7-2-3-1(4-5-2)6(8)9

SMILES：

[O-][N+](C1N=NC(N=1)=O)=O

5-Nitro-3H-1,2,4-triazol-3-one(4219-06-1)物化性质

实验特性

PSA : 98.88

计算特性

精确分子量 : 127.9971
氢键供体数量 : 0
氢键受体数量 : 3
可旋转化学键数量 : 0
同位素质量 : 127.99703987g/mol
重原子数量 : 9
复杂度 : 223
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） : 0.6
拓扑分子极性表面积 : 100Å²

5-Nitro-3H-1,2,4-triazol-3-one(4219-06-1)相关文献

1. Melt-cast materials: combining the advantages of highly nitrated azoles and open-chain nitramines
Thomas M. Klap?tke,Alexander Penger,Carolin Pflüger,J?rg Stierstorfer New J. Chem. 2016 40 6059
2. Spherical 3-nitro-1,2,4-triazol-5-one (NTO) based melt-cast compositions: heralding a new era of shock insensitive energetic materials
R. Vijayalakshmi,S. Radhakrishnan,Pooja Shitole,S. J. Pawar,V. S. Mishra,R. K. Garg,M. B. Talawar,A. K. Sikder RSC Adv. 2015 5 101647
3. Abiotic reduction of 3-nitro-1,2,4-triazol-5-one (NTO) and other munitions constituents by wood-derived biochar through its rechargeable electron storage capacity
Danhui Xin,Julián Girón,Mark E. Fuller,Pei C. Chiu Environ. Sci.: Processes Impacts 2022 24 316
4. Theoretical investigation on intermolecular interactions, co-crystal structure, thermal decomposition mechanism, and shock properties of 3-nitro-1,2,4-triazol-5-one (NTO) and ammonium perchlorate
Chenze Chai,Qinghai Shu,Qiang Su,Jian Wang,Xijuan Lv,Dongxu Wang,Lixiang Zhong CrystEngComm 2023 25 671
5. Energetic π-conjugated vinyl bridged triazoles: a thermally stable and insensitive heterocyclic cation
Qing Ma,Ya chen,Longyu Liao,Huanchang Lu,Guijuan Fan,Jinglun Huang Dalton Trans. 2017 46 7467
6. Some features of metastable zone width of various systems determined by polythermal method
Keshra Sangwal CrystEngComm 2011 13 489
7. Optimized energetic HNTO/AN co-crystal and its thermal decomposition kinetics in the presence of energetic coordination nanomaterials based on functionalized graphene oxide and cobalt
Sabrina Hanafi,Djalal Trache,Abderrahmane Mezroua,Hani Boukeciat,Redha Meziani,Ahmed Fouzi Tarchoun,Amir Abdelaziz RSC Adv. 2021 11 35287
8. Ultrasensitive detection of explosives via hydrophobic condensation effect on biomimetic SERS platforms
Xuan He,Yu Liu,Xianggui Xue,Jiahui Liu,Yi Liu,Zhongbo Li J. Mater. Chem. C 2017 5 12384
9. Unveiling the corrosion mechanism of 3-nitro-1,2,4-triazol-5-one (NTO) toward mild steel from ab initio molecular dynamics: how the “nitro-to-amino” reaction matters
Ziyang Guo,Liyuan Qin,Shuai Zhao,Deqiu Wang,Xijuan Lv,Yujie Qiang,Wei Guo,Qinghai Shu,Y. Yao J. Mater. Chem. A 2023 11 16049
10. Learning to fly: thermochemistry of energetic materials by modified thermogravimetric analysis and highly accurate quantum chemical calculations
Nikita V. Muravyev,Konstantin A. Monogarov,Igor N. Melnikov,Alla N. Pivkina,Vitaly G. Kiselev Phys. Chem. Chem. Phys. 2021 23 15522