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

Base Information

• Chemical Name: 4-methyl-1H-1,2,3-triazole
• CAS No.: 27808-16-8
• Molecular Formula: C3H5N3
• Molecular Weight: 83.0928
• Hs Code.: 2933990090
• European Community (EC) Number: 816-978-4
• DSSTox Substance ID: DTXSID70950487
• Nikkaji Number: J2.269.112K,J2.269.113I
• Wikidata: Q82928568
• Mol file: 27808-16-8.mol

Synonyms:4-methyl-1H-1,2,3-triazole;27808-16-8;4-methyl-2H-1,2,3-Triazole;19230-71-8;2H-1,2,3-Triazole, 4-methyl-;5-METHYL-1H-1,2,3-TRIAZOLE;4-methyl-2H-triazole;5-methyltriazole;1H-1,2,3-Triazole, 5-methyl-;MFCD14706836;1H-1,2,3-Triazole, 4-methyl-;methyltriazole;4-METHYL-1,2,3-TRIAZOLE;4-methyl-[1,2,3]-triazole;DTXSID70950487;GVSNQMFKEPBIOY-UHFFFAOYSA-N;4-Methyl-1H-[1,2,3]triazole;AMY22953;MFCD20482150;AKOS015842186;AKOS025394596;AB70603;CS-W004917;GS-5631;SY105113;FT-0737427;FT-0738913;4-Methyl-1H-1 pound not2 pound not3-triazole;A25524;D94600;EN300-152286;J-515688;Z1255358215

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

Chemical Property:

• Vapor Pressure: 0.291mmHg at 25°C
• Melting Point: 35-36 °C
• Boiling Point: 209.61oC at 760 mmHg
• PKA: 9.18±0.70(Predicted)
• Flash Point: 98.741oC
• PSA: 41.57000
• Density: 1.179g/cm3
• LogP: 0.11310
• Storage Temp.: Inert atmosphere,Room Temperature
• XLogP3: 0
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 83.048347172
• Heavy Atom Count: 6
• Complexity: 45.3

Purity/Quality:

99%, ^*data from raw suppliers

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

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=NNN=C1

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

There total 7 articles about 4-methyl-1H-1,2,3-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: 46.0%

1-triphenylphosphoranylidene-2-propanone (1439-36-7) → 4-methyl-1H-(1,2,3)-triazole (27808-16-8)

Guidance literature:

With 3-nitrobenzoyl azide; In dichloromethane; at 20 ℃; for 2h;

DOI:10.1021/acs.jmedchem.8b00759

Reference yield:

1‐benzyl‐4‐(bromomethyl)‐1H‐1,2,3‐triazole (70380-30-2) → 4-methyl-1H-(1,2,3)-triazole (27808-16-8)

Guidance literature:

With hydrogen; palladium 10% on activated carbon; In ethanol; water; for 20h;

Reference yield:

C10H8N4O3 → 4-methyl-1H-(1,2,3)-triazole (27808-16-8)

Guidance literature:

In methanol; at 20 ℃; for 0.5h;

upstream raw materials:

5-methyl-1H-[1,2,3]triazole-4-carboxylic acid

prop-1-yne

1‐benzyl‐4‐(bromomethyl)‐1H‐1,2,3‐triazole

1-triphenylphosphoranylidene-2-propanone

Downstream raw materials:

1-(2-fluoro-4-nitro-phenyl)-4-methyl-[1,2,3]-triazole

4-methyl-2-(4-nitrophenyl)-2H-1,2,3-triazole

1H-1,2,3-triazole-4-carboxylic acid

Refernces

Copper-free route to triazole-modified peptidomimetic by the combination of two multicomponent reactions in one pot

10.1021/co3000117

The research presents an efficient copper-free protocol for synthesizing 5-methyl-1H-1,2,3-triazole-modified peptidomimetics through a one-pot combination of the Ugi four-component reaction and a three-component cycloaddition. This method is suitable for drug discovery and involves using alkynyl substituted amines to prepare 1,4-disubstituted triazole-modified peptidomimetics with potential biological and synthetic applications. Key chemicals involved in the research include para-azido-benzoic acid and para-azido-benzaldehyde as bridge molecules, various amines, aldehydes, isocyanides, and diketene. The study also performed a "Lapinski type" analysis of the physical properties of the synthesized compounds to assess their potential for drug discovery.

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