1-benzyl-3,5-dibromo-1H-1,2,4-triazole

Base Information

• Chemical Name: 1-benzyl-3,5-dibromo-1H-1,2,4-triazole
• CAS No.: 106724-85-0
• Molecular Formula: C9H7Br2N3
• Molecular Weight: 316.983
• Hs Code.: 2933990090
• DSSTox Substance ID: DTXSID60363062
• Nikkaji Number: J1.009.616B
• Wikidata: Q82146616
• ChEMBL ID: CHEMBL1864467
• Mol file: 106724-85-0.mol

Synonyms:1-benzyl-3,5-dibromo-1H-1,2,4-triazole;106724-85-0;1-benzyl-3,5-dibromo-1,2,4-triazole;Bionet2_000618;MLS000721731;CHEMBL1864467;SCHEMBL16402327;DTXSID60363062;HMS1365M02;HMS2669K21;MFCD01568839;STK897541;AKOS003405695;SMR000335199;FT-0642628;11N-763;A801489;J-504273;1-BENZYL-3,5-DIBROMO-1H-[1,2,4]TRIAZOLE

Chemical Property of 1-benzyl-3,5-dibromo-1H-1,2,4-triazole

Chemical Property:

• Vapor Pressure: 7.96E-08mmHg at 25°C
• Melting Point: 60 °C
• Boiling Point: 436.6°Cat760mmHg
• Flash Point: 217.9°C
• PSA: 30.71000
• Density: 1.91g/cm³
• LogP: 2.85140
• XLogP3: 3.6
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 316.89862
• Heavy Atom Count: 14
• Complexity: 185

Purity/Quality:

98%min ^*data from raw suppliers

1-Benzyl-3,5-dibromo-1H-1,2,4-triazole ^*data from reagent suppliers

Safty Information:

• Hazard Codes: Xi,F

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC=C(C=C1)CN2C(=NC(=N2)Br)Br

Technology Process of 1-benzyl-3,5-dibromo-1H-1,2,4-triazole

There total 4 articles about 1-benzyl-3,5-dibromo-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: 96.0%

benzyl bromide (100-39-0) + 3,5-dibromotriazole (7411-23-6) → 1-benzyl-3,5-dibromo-1H-[1,2,4]triazole (106724-85-0)

Guidance literature:

3,5-dibromotriazole; With sodium t-butanolate; In N,N-dimethyl-formamide; at 20 ℃; for 0.166667h;

benzyl bromide; In N,N-dimethyl-formamide; at 20 ℃;

Reference yield: 88.0%

C2Br2N3(1-)*Na(1+) + benzyl chloride (100-44-7) → 1-benzyl-3,5-dibromo-1H-[1,2,4]triazole (106724-85-0)

Guidance literature:

In acetonitrile; for 10h; Reflux;

DOI:10.1134/S1070428018100160

Reference yield: 64.0%

benzyl chloride (100-44-7) + 3,5-dibromotriazole (7411-23-6) → 1-benzyl-3,5-dibromo-1H-[1,2,4]triazole (106724-85-0)

Guidance literature:

3,5-dibromotriazole; With potassium carbonate; In acetone; at 20 ℃; for 0.25h;

benzyl chloride; In acetone; for 8h; Reflux;

DOI:10.1134/S1070428018100160

upstream raw materials:

benzyl bromide

3,5-dibromotriazole

benzyl alcohol

benzyl chloride

Downstream raw materials:

methyl 4-(3,5-bis(2-methoxyphenyl)-1H-1,2,4-triazol-1-yl)benzoate

deferasirox

1-benzyl-5-bromo-3-(2-methoxyphenyl)-1H-1,2,4-triazole

1-benzyl-3-bromo-5-(2-methoxyphenyl)-1H-1, 2, 4-triazole

Refernces

• 1、 -. "TRIAZOLE COMPOUNDS AND THEIR USE AS GAMMA SECRETASE MODULATORS". Page/Page column 17; 18. . Retrieved 2015/01/06.
• 2、 Mehta, Astha,Thaker,Londhe,Nandan, Santosh R.. "Reinvestigating Raney nickel mediated selective alkylation of amines with alcohols via hydrogen autotransfer methodology". . p. 241 - 251. Retrieved 2014/05/20.