5-(4-Bromo-phenyl)-4H-[1,2,4]triazole-3-thiol

Base Information

• Chemical Name: 5-(4-Bromo-phenyl)-4H-[1,2,4]triazole-3-thiol
• CAS No.: 39631-33-9
• Molecular Formula: C8H6BrN3S
• Molecular Weight: 256.126
• Hs Code.: 2933990090
• European Community (EC) Number: 646-382-8
• DSSTox Substance ID: DTXSID10357416
• Wikidata: Q82137308
• ChEMBL ID: CHEMBL4128189
• Mol file: 39631-33-9.mol

Synonyms:39631-33-9;5-(4-Bromo-phenyl)-4H-[1,2,4]triazole-3-thiol;5-(4-bromophenyl)-4H-1,2,4-triazole-3-thiol;5-(4-bromophenyl)-2,4-dihydro-3H-1,2,4-triazole-3-thione;5-(4-bromophenyl)-1,2-dihydro-1,2,4-triazole-3-thione;3-(4-Bromophenyl)-1H-1,2,4-triazole-5(4H)-thione;CHEMBL4128189;DTXSID10357416;MFCD00708370;STL283122;AKOS000117123;AKOS000552479;AKOS005136162;AKOS016874365;LS-04206;CS-0307759;FT-0684228;EN300-06542;AB00092157-01;A873602;SR-01000216170;5-(4-bromophenyl)-4H-[1,2,4]TRIAZOLE-3-thiol;SR-01000216170-1;Z56926675;3-(4-bromophenyl)-4,5-dihydro-1H-1,2,4-triazole-5-thione;5-(4-Bromophenyl)-1,2-dihydro-3H-1,2,4-triazole-3-thione

Chemical Property of 5-(4-Bromo-phenyl)-4H-[1,2,4]triazole-3-thiol

Chemical Property:

• Vapor Pressure: 0.000461mmHg at 25°C
• Boiling Point: 314.6°Cat760mmHg
• Flash Point: 144.1°C
• PSA: 76.56000
• Density: 1.83g/cm³
• LogP: 2.89680
• XLogP3: 2.5
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 1
• Exact Mass: 254.94658
• Heavy Atom Count: 13
• Complexity: 246

Purity/Quality:

97% ^*data from raw suppliers

5-(4-Bromophenyl)-2,4-dihydro-3H-1,2,4-triazole-3-thione ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC(=CC=C1C2=NC(=S)NN2)Br

Technology Process of 5-(4-Bromo-phenyl)-4H-[1,2,4]triazole-3-thiol

There total 9 articles about 5-(4-Bromo-phenyl)-4H-[1,2,4]triazole-3-thiol 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: 66.0%

2-(4-bromobenzoyl)hydrazinecarbothioamide (39631-30-6) → 3-(p-Bromophenyl)-5-mercapto-s-triazole (39631-33-9)

Guidance literature:

With potassium hydroxide; for 3h; Heating;

Reference yield:

2-(4-bromobenzoyl)hydrazinecarbothioamide (39631-30-6) → C8H6BrN3S (39631-33-9)

Guidance literature:

With sodium hydroxide; In water; for 2h; Reflux;

DOI:10.1080/00397911.2014.918146

Reference yield:

thiosemicarbazide (79-19-6) + 4-chlorobenzoyl chloride (586-75-4) → 3-(p-Bromophenyl)-5-mercapto-s-triazole (39631-33-9) + 3-(4-bromophenyl)-1H-1,2,4-triazole-5-thione

Guidance literature:

thiosemicarbazide; 4-chlorobenzoyl chloride; With pyridine; at 20 ℃; for 16h;

With water; sodium hydroxide; at 100 ℃; for 3h; Further stages;

upstream raw materials:

2-(4-bromobenzoyl)hydrazinecarbothioamide

4-bromobenzoic acid hydrazide

thiosemicarbazide

4-chlorobenzoyl chloride

Downstream raw materials:

2-(p-Bromophenyl)-5-(p-tolyl)thiazolo<3,2-b>-s-triazole

3-(p-Bromophenyl)-5-(p-methylphenacylthio)-s-triazole hydrobromide

1-(4-Bromo-phenyl)-2-[5-(4-bromo-phenyl)-4H-[1,2,4]triazol-3-ylsulfanyl]-ethanone; hydrobromide

2-(4-Bromo-phenyl)-6-(4-chloro-phenyl)-thiazolo[3,2-b][1,2,4]triazole

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