5-bromo-1-phenyl-1H-1,2,4-triazole

Base Information

• Chemical Name: 5-bromo-1-phenyl-1H-1,2,4-triazole
• CAS No.: 21434-15-1
• Molecular Formula: C₈H₆BrN₃
• Molecular Weight: 224.06
• DSSTox Substance ID: DTXSID401297690
• Mol file: 21434-15-1.mol

Synonyms:5-bromo-1-phenyl-1H-1,2,4-triazole;21434-15-1;5-bromo-1-phenyl-1,2,4-triazole;SCHEMBL20280414;DTXSID401297690;EN300-4260115

Chemical Property of 5-bromo-1-phenyl-1H-1,2,4-triazole

Chemical Property:

• XLogP3: 2.7
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 222.97451
• Heavy Atom Count: 12
• Complexity: 147

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: C1=CC=C(C=C1)N2C(=NC=N2)Br

Technology Process of 5-bromo-1-phenyl-1H-1,2,4-triazole

There total 3 articles about 5-bromo-1-phenyl-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: 80.0%

1-phenyl-1H-1,2,4-triazole (13423-60-4) → 5-bromo-1-phenyl-1H-1,2,4-triazole (21434-15-1)

Guidance literature:

With N-Bromosuccinimide; dibenzoyl peroxide; In tetrachloromethane; for 12h; chemoselective reaction; Inert atmosphere; Reflux;

DOI:10.1021/jm100245q

Reference yield:

3-diazo-3H-[1,2,4]triazole (64781-78-8) + bromobenzene (108-86-1,52753-63-6) → 5-(4-bromophenyl)-1H-1,2,4-triazole (118863-62-0) + 5-(2-Bromo-phenyl)-1H-[1,2,4]triazole (118863-61-9) + 3-bromo-1-phenyl-1H-1,2,4-triazole (56617-00-6) + 5-bromo-1-phenyl-1H-1,2,4-triazole (21434-15-1)

Guidance literature:

at 80 ℃; Further byproducts given;

DOI:10.1016/S0040-4039(00)95476-5

Reference yield:

→ 5-bromo-1-phenyl-1H-1,2,4-triazole (21434-15-1)

Guidance literature:

1-Phenyl-1,2,4-triazol, 1,3,5-Tribrom-1,2,4-triazol;

upstream raw materials:

3-diazo-3H-[1,2,4]triazole

bromobenzene

1-phenyl-1H-1,2,4-triazole

Downstream raw materials:

5-((E)-3,3-Diethoxy-propenyl)-1-phenyl-1H-[1,2,4]triazole

1-phenyl-5-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazole

(E)-3-(2-Phenyl-2H-[1,2,4]triazol-3-yl)-propenal