400063-96-9

Basic information

• Product Name: 1H-1,2,4-Triazolo[4,3-b][1,2,4]triazole-3,6-diamine(9CI)
• Synonyms: 1H-1,2,4-Triazolo[4,3-b][1,2,4]triazole-3,6-diamine(9CI)
• CAS NO: 400063-96-9
• Molecular Formula: C3H5N7
• Molecular Weight: 139.12
• Product Categories: AMINEPRIMARY
• Mol File: 400063-96-9.mol

Chemical Properties

• Appearance: /
• CAS DataBase Reference: 1H-1,2,4-Triazolo[4,3-b][1,2,4]triazole-3,6-diamine(9CI)(CAS DataBase Reference)
• NIST Chemistry Reference: 1H-1,2,4-Triazolo[4,3-b][1,2,4]triazole-3,6-diamine(9CI)(400063-96-9)
• EPA Substance Registry System: 1H-1,2,4-Triazolo[4,3-b][1,2,4]triazole-3,6-diamine(9CI)(400063-96-9)

Safety Data

• Hazardous Substances Data: 400063-96-9(Hazardous Substances Data)

Usage

Structure

Two triazole rings and a single amine group

Chemical family

Triazolo[4,3-b][1,2,4]triazole

Usage

Primarily used in research and experimental studies

Potential applications

Medicinal chemistry, material science, pharmaceutical research, and drug development

Biological activities

Exhibits interesting biological activities (further studies required)

Need for further research

Further studies necessary to understand its potential uses and implications

Upstream product

• 506-68-3 bromocyane 
• 61033-37-2 3-amino-5-hydrazino-1,2,4-triazole dihydrochloride 

Relevant articles and documents

Very thermostable energetic materials based on a fused-triazole: 3,6-diamino-1: H -[1,2,4]triazolo[4,3- b] [1,2,4]triazole

3,6-Diamino-1H-[1,2,4]triazolo[4,3-b][1,2,4]triazole (1) and its energetic salts (2-9) were designed and synthesized based on a fused-triazole backbone with two C-amino groups as substituents. Their physicochemical and energetic properties were measured or calculated. Among them, compound 1 exhibits superior thermostability (Td?(onset): 261 °C), surpassing its analogues 3,7-diamino-7H-[1,2,4]triazolo[4,3-b][1,2,4]triazole (DATT, 219 °C) and 3,6,7-triamino-7H-[1,2,4]triazolo[4,3-b][1,2,4]triazole (TATOT, 245 °C). The differences in thermal stabilities were further investigated by determining the lowest bond dissociation energies (BDE) where a positive correlation between the stability of the molecules and the lowest BDE values is observed. The results show that 1 with the highest value for the lowest BDE has a superior thermostability in comparison to DATT and TATOT. The energetic salts (2-9) also exhibit remarkable thermal stabilities as well as low impact and friction sensitivities. The fused-triazole backbone 1H-[1,2,4]triazolo[4,3-b][1,2,4]triazole with two C-amino groups as substituents is shown to be a promising building block for construction of very thermally stable energetic materials. This journal is

Insight into the thermostability and low sensitivity of energetic salts based on planar fused-triazole cation

A new family of nitrogen-rich fused-triazole energetic salts based on 3,6-diamino-1H-[1,2,4]triazolo[4,3-b][1,2,4]triazole were synthesized and fully characterized by infrared spectroscopy (IR), 1H and 13C nuclear magnetic resonance, elemental analysis, differential scanning calorimetry (DSC). Structures of 3 and 4·H2O were confirmed by single-crystal X-ray diffraction analyses and their crystal packing characteristics were thoroughly analysed. All new compounds show good thermal stability (Td > 223 °C) and tend to be insensitive to external mechanical stimulus. The densities of these salts ranged from 1.72 to 1.93 g cm?3. Theoretical performance calculations (Gaussian 09 and EXPLO 5) provided detonation pressures and velocities within the ranges of 20.8 to 32.9 GPa and 7599 to 8719 m s?1, respectively. The perchlorate salt 3 exhibits the highest density (1.93 g cm?3) and best oxygen balance (?30.0%), good thermal stability (Td = 258 °C), low sensitivities, and excellent detonation velocity (8719 m s?1) and pressure (32.9 GPa), which suggest that it has the potential to be used as High-energy–density material.