1-(4-bromophenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone

Base Information

• Chemical Name: 1-(4-bromophenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone
• CAS No.: 37664-32-7
• Molecular Formula: C₁₀H₈BrN₃OS
• Molecular Weight: 298.163
• DSSTox Substance ID: DTXSID501204933

Synonyms:37664-32-7;2-((4H-1,2,4-triazol-3-yl)thio)-1-(4-bromophenyl)ethanone;Ethanone, 1-(4-bromophenyl)-2-(1H-1,2,4-triazol-5-ylthio)-;CBMicro_008560;ChemDiv1_005860;HMS603K08;DTXSID501204933;1-(4-bromophenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone;SMSF0009974;1-(4-Bromo-phenyl)-2-(4H-[1,2,4]triazol-3-ylsulfanyl)-ethanone;CCG-17699;STK000269;AKOS000713631;AKOS003257180;BIM-0008625.P001;SR-01000451954;SR-01000451954-1;Z56771300;F0784-0326;1-(4-Bromophenyl)-2-(1H-1,2,4-triazol-5-ylthio)ethanone;1-(4-Bromophenyl)-2-(4H-1,2,4-triazol-3-ylsulfanyl)ethanone #;2-((4H-1,2,4-Triazol-3-yl)thio)-1-(4-bromophenyl) ethanone;Ethanone, 1-(4-bromophenyl)-2-(4H-1,2,4-triazol-3-ylthio)-

Chemical Property of 1-(4-bromophenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone

Chemical Property:

• XLogP3: 2.9
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 296.95715
• Heavy Atom Count: 16
• Complexity: 246

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: C1=CC(=CC=C1C(=O)CSC2=NC=NN2)Br

Technology Process of 1-(4-bromophenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone

There total 2 articles about 1-(4-bromophenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone 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: 89.0%

1H-[1,2,4]triazole-3-thiol (3179-31-5) + para-bromophenacyl bromide (99-73-0,132309-76-3) → 2-(1H-1,2,4-triazol-3-ylthio)-1-(4-bromophenyl) ethanone (37664-32-7)

Guidance literature:

In ethanol; at 20 ℃; for 14h; Reflux;

DOI:10.1039/c2ob27326h

Reference yield:

→ 1-(4-bromo-phenyl)-2-(1H-[1,2,4]triazol-3-ylsulfanyl)-ethanone (37664-32-7)

Guidance literature:

3-Mercapto-1,2,4-triazol, p-Brom-phenacylbromid, Butanol, <Δ>;

Reference yield: 63.0%

2-(1H-1,2,4-triazol-3-ylthio)-1-(4-bromophenyl) ethanone (37664-32-7) → 6-(4-bromophenyl)thiazolo[3,2-b]-1,2,4-triazole (37664-01-0)

Guidance literature:

With polyphosphoric acid; at 160 ℃; for 3h;

DOI:10.1039/c2ob27326h

upstream raw materials:

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

para-bromophenacyl bromide

Downstream raw materials:

6-(4-bromophenyl)-5-phenylthiazolo[3,2-b]-1,2,4-triazole

6-(4-bromophenyl)-5-(3-methoxyphenyl)thiazolo[3,2-b]-1,2,4-triazole

6-(4-bromophenyl)-5-(4-fluorophenyl)thiazolo[3,2-b]-1,2,4-triazole

6-(4-bromophenyl)-5-(4-(trifluoromethyl)phenyl)thiazolo[3,2-b]-1,2,4-triazole

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