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

Base Information

• Chemical Name: 3-bromo-5-phenyl-1H-1,2,4-triazole
• CAS No.: 15777-59-0
• Molecular Formula: C8H6BrN3
• Molecular Weight: 224.06
• Hs Code.: 2933990090
• European Community (EC) Number: 858-799-4
• DSSTox Substance ID: DTXSID20480921
• Wikidata: Q82316071
• Mol file: 15777-59-0.mol

Synonyms:3-bromo-5-phenyl-1H-1,2,4-triazole;15777-59-0;5-bromo-3-phenyl-1H-1,2,4-triazole;3-bromo-5-phenyl-1H-1,2,4-triazole(SALTDATA: FREE);1H-1,2,4-Triazole, 5-bromo-3-phenyl-;SCHEMBL3006018;SCHEMBL17731684;SCHEMBL18284706;DTXSID20480921;MFCD13188619;AKOS005173699;AT12529;3-bromo-5-phenyl-4H-1,2,4-triazole;5-bromo-3-phenyl-1H-(1,2,4)triazole;VS-11194;CS-0217430;FT-0683574;EN300-7440159;J-009451

Chemical Property of 3-bromo-5-phenyl-1H-1,2,4-triazole

Chemical Property:

• Boiling Point: 394.2±25.0 °C(Predicted)
• PKA: 7.48±0.40(Predicted)
• PSA: 41.57000
• Density: 1.651±0.06 g/cm3(Predicted)
• LogP: 2.23420
• XLogP3: 2.7
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 222.97451
• Heavy Atom Count: 12
• Complexity: 147

Purity/Quality:

98%min ^*data from raw suppliers

3-bromo-5-phenyl-1H-1,2,4-triazole ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC=C(C=C1)C2=NNC(=N2)Br

Technology Process of 3-bromo-5-phenyl-1H-1,2,4-triazole

There total 5 articles about 3-bromo-5-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: 29.0%

3-bromo-5-phenyl-1,2,4-triazine (72428-37-6) → 5-phenyl-1,2,4-triazine (18162-28-2) + 3-bromo-5-phenyl-1,2,4-triazole (15777-59-0) + 5-phenyl-1,2,4-triazin-3-amine (942-60-9) + 2,4-diphenyl-1,3,5-triazine (1898-74-4) + 4,6-diphenyl-[1,3,5]triazin-2-ylamine (5418-07-5) + 3,5-diphenyl-1,2,4-triazine (24108-43-8)

Guidance literature:

With potassium amide; ferric nitrate; In ammonia; at -33 ℃; for 0.25h; Mechanism; Product distribution;

DOI:10.1021/jo01293a022

Reference yield:

3-phenyl-1H-1,2,4-triazol-5-amine (4922-98-9) → 5-bromo-3-phenyl-1H-(1,2,4)triazole (15777-59-0)

Guidance literature:

With hydrogen bromide; sodium nitrite; at -5 - 20 ℃; for 0.333333h; Reflux;

Reference yield:

→ 3-bromo-5-phenyl-1,2,4-triazole (15777-59-0)

Guidance literature:

With hydrogen bromide;

upstream raw materials:

3-bromo-5-phenyl-1,2,4-triazine

3-phenyl-1H-1,2,4-triazol-5-amine

Downstream raw materials:

2-(3-bromo-5-phenyl-(1,2,4)triazol-1-yl)-1-(4-pyrimidin-2-yl-piperazin-1-yl)-ethanone