1-methyl-3-nitro-1H-1,2,4-triazole

Base Information

• Chemical Name: 1-methyl-3-nitro-1H-1,2,4-triazole
• CAS No.: 26621-45-4
• Molecular Formula: C3H4 N4 O2
• Molecular Weight: 128.09
• Hs Code.: 2933990090
• DSSTox Substance ID: DTXSID80181169
• Nikkaji Number: J1.583.367J
• Wikidata: Q83051780
• Mol file: 26621-45-4.mol

Synonyms:1-methyl-3-nitro-1,2,4-triazole;3-NTR

Chemical Property of 1-methyl-3-nitro-1H-1,2,4-triazole

Chemical Property:

• Vapor Pressure: 0.000103mmHg at 25°C
• Boiling Point: 337.8°Cat760mmHg
• Flash Point: 158.1°C
• PSA: 76.53000
• Density: 1.66g/cm³
• LogP: 0.24650
• XLogP3: -0.7
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 0
• Exact Mass: 128.03342538
• Heavy Atom Count: 9
• Complexity: 122

Purity/Quality:

97% ^*data from raw suppliers

1-Methyl-3-nitro-1H-1,2,4-triazole ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CN1C=NC(=N1)[N+](=O)[O-]

Technology Process of 1-methyl-3-nitro-1H-1,2,4-triazole

There total 11 articles about 1-methyl-3-nitro-1H-1,2,4-triazole which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield: 37.9%

3-nitro-1,2,4-triazole (24807-55-4) + methyl iodide (74-88-4) → methyl-3-nitro-1H-1,2,4-triazole (26621-45-4)

Guidance literature:

With sodium methylate; In methanol; at 20 ℃;

Reference yield: 33.0%

3-nitro-1,2,4-triazole (24807-55-4) + dimethyl sulfate (77-78-1) → 1-methyl-5-nitro-1H-1,2,4-triazole (26621-29-4) + methyl-3-nitro-1H-1,2,4-triazole (26621-45-4)

Guidance literature:

With lithium hydroxide; In ethanol; at 75 ℃;

DOI:10.1021/jacs.6b11626

Reference yield: 9.0%

3-nitro-1,2,4-triazole (24807-55-4) → 1-methyl-5-nitro-1H-1,2,4-triazole (26621-29-4) + 4-methyl-3-nitro-1,2,4-triazole (26621-31-8) + methyl-3-nitro-1H-1,2,4-triazole (26621-45-4)

Guidance literature:

In toluene; for 1h; Heating;

DOI:10.1055/s-1984-30953

upstream raw materials:

3-nitro-1,2,4-triazole

3-nitro-1,2,4-triazole sodium salt

methyl iodide

1-Chloro-3-nitro-1,2,4-triazole

Downstream raw materials:

3-nitro-1,2,4-triazole

3-amino-1-methyl-1H-1,2,4-triazole