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

Base Information

• Chemical Name: 3-bromo-4-methyl-4H-1,2,4-triazole
• CAS No.: 16681-73-5
• Molecular Formula: C3H4BrN3
• Molecular Weight: 161.989
• Hs Code.: 2933990090
• European Community (EC) Number: 847-253-0
• DSSTox Substance ID: DTXSID00168194
• Nikkaji Number: J1.361.220J
• Wikidata: Q72448198
• Mol file: 16681-73-5.mol

Synonyms:3-bromo-4-methyl-4H-1,2,4-triazole;16681-73-5;3-bromo-4-methyl-1,2,4-triazole;4H-1,2,4-Triazole, 3-bromo-4-methyl-;MFCD10696422;4H-1,2,4-Triazole,3-bromo-4-methyl-;SCHEMBL6598681;PYMVKLCRJYMSGC-UHFFFAOYSA-;DTXSID00168194;3-bromanyl-4-methyl-1,2,4-triazole;AKOS006239556;AB57304;SY014013;A3699;CS-0054147;EN300-227164;H11179;A810777;InChI=1/C3H4BrN3/c1-7-2-5-6-3(7)4/h2H,1H3

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

Chemical Property:

• Vapor Pressure: 0.0159mmHg at 25°C
• Refractive Index: 1.669
• Boiling Point: 255.9 °C at 760 mmHg
• PKA: 0.54±0.10(Predicted)
• Flash Point: 108.5 °C
• PSA: 30.71000
• Density: 1.93 g/cm³
• LogP: 0.57760
• Storage Temp.: Sealed in dry,Store in freezer, under -20°C
• XLogP3: 0.5
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 160.95886
• Heavy Atom Count: 7
• Complexity: 67.2

Purity/Quality:

99% ^*data from raw suppliers

3-Bromo-4-methyl-4H-1,2,4-triazole 95+% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CN1C=NN=C1Br

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

There total 2 articles about 3-bromo-4-methyl-4H-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: 19.0%

4-methyl-4H-[1,2,4]triazole (10570-40-8) → 2-bromo-1-methyl-1,3,4-triazole (16681-73-5)

Guidance literature:

With N-Bromosuccinimide; In chloroform; at 20 - 50 ℃;

DOI:10.1021/jm9002445

Reference yield:

→ 2-bromo-1-methyl-1,3,4-triazole (16681-73-5)

Guidance literature:

16, Dimethylsulfat;

Reference yield: 65.0%

3-(3-bromophenyl)oxetan-3-ol (1379811-98-9) + 2-bromo-1-methyl-1,3,4-triazole (16681-73-5) → 3-{[3-(3-bromophenyl)oxetan-3-yl]oxy}-4-methyl-1,2,4-triazole

Guidance literature:

3-(3-bromophenyl)oxetan-3-ol; With sodium hydride; In N,N-dimethyl-formamide; mineral oil; for 1h;

2-bromo-1-methyl-1,3,4-triazole; In N,N-dimethyl-formamide; mineral oil;

upstream raw materials:

4-methyl-4H-[1,2,4]triazole

Downstream raw materials:

4-[1-(4-fluorophenyl)-5-(1-methyl-1,3,4-triazol-2-yl)-1H-indol-3-yl]piperidine-1-carboxylic acid tert-butyl ester

Refernces