5-(3-bromophenyl)-2,4-dihydro-3H-1,2,4-triazole-3-thione

Base Information

• Chemical Name: 5-(3-bromophenyl)-2,4-dihydro-3H-1,2,4-triazole-3-thione
• CAS No.: 126651-85-2
• Molecular Formula: C8H6BrN3S
• Molecular Weight: 256.126
• Hs Code.: 2933990090
• DSSTox Substance ID: DTXSID70350261
• Wikidata: Q82126107
• Pharos Ligand ID: ML6UPNAB3W6G
• ChEMBL ID: CHEMBL1334768
• Mol file: 126651-85-2.mol

Synonyms:126651-85-2;5-(3-bromophenyl)-2,4-dihydro-3H-1,2,4-triazole-3-thione;5-(3-Bromo-phenyl)-2,4-dihydro-[1,2,4]triazole-3-thione;5-(3-bromophenyl)-1,2-dihydro-1,2,4-triazole-3-thione;3-(3-Bromophenyl)-1H-1,2,4-triazole-5(4H)-thione;CHEMBL1334768;5-(3-bromophenyl)-4H-1,2,4-triazole-3-thiol;MLS-0036354.0001;5-(3-Bromophenyl)-1H-1,2,4-triazole-3(2H)-thione;3-(3-bromophenyl)-1,2,4-triazoline-5-thione;TimTec1_003964;MLS000106438;cid_676286;SCHEMBL5636448;SCHEMBL14896058;BDBM46660;DTXSID70350261;ALETZOQAGIEADS-UHFFFAOYSA-N;HMS1545E04;HMS2436M13;KUC104303N;BDBM50569313;KSC-10-44;STK795689;STL070766;AKOS000295718;AKOS000348034;WAY-224289;SMR000103405;5-(3-bromophenyl)-1H-1,2,4-triazole-3-thiol;AB00084206-01;A906667;AG-205/36698040;SR-01000514348;SR-01000514348-1;F0486-2234

Chemical Property of 5-(3-bromophenyl)-2,4-dihydro-3H-1,2,4-triazole-3-thione

Chemical Property:

• Vapor Pressure: 0.000214mmHg at 25°C
• Boiling Point: 326.6oC at 760 mmHg
• Flash Point: 151.3oC
• 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: 254

Purity/Quality:

97% ^*data from raw suppliers

5-(3-Bromo-phenyl)-2,4-dihydro-[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(=C1)Br)C2=NC(=S)NN2

Technology Process of 5-(3-bromophenyl)-2,4-dihydro-3H-1,2,4-triazole-3-thione

There total 5 articles about 5-(3-bromophenyl)-2,4-dihydro-3H-1,2,4-triazole-3-thione 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: 85.63%

2-(3-bromobenzoyl)hydrazinecarbothioamide (126651-84-1) → 5-(3-bromophenyl)-4H-1,2,4-triazole-3-thiol (126651-85-2)

Guidance literature:

With sodium hydroxide; for 4h; Heating;

Reference yield:

methyl 3-bromobenzoate (618-89-3) → 5-(3-bromophenyl)-4H-1,2,4-triazole-3-thiol (126651-85-2)

Guidance literature:

Multi-step reaction with 3 steps

1: hydrazine hydrate / ethanol / 10 h / Reflux

2: hydrogenchloride / 3 h / Reflux

3: sodium hydroxide / 3 h / Reflux

With hydrogenchloride; hydrazine hydrate; sodium hydroxide; In ethanol;

DOI:10.1111/cbdd.12828

Reference yield:

3-bromo-benzoic acid hydrazide (39115-96-3) → 5-(3-bromophenyl)-4H-1,2,4-triazole-3-thiol (126651-85-2)

Guidance literature:

Multi-step reaction with 2 steps

1: hydrogenchloride / 3 h / Reflux

2: sodium hydroxide / 3 h / Reflux

With hydrogenchloride; sodium hydroxide;

DOI:10.1111/cbdd.12828

upstream raw materials:

2-(3-bromobenzoyl)hydrazinecarbothioamide

m-bromobenzoic acid

methyl 3-bromobenzoate

3-bromo-benzoic acid hydrazide

Downstream raw materials:

5-(p-chlorobenzoylmethylmercapto)-3-(m-bromophenyl)-s-triazole hydrobromide

5-(p-bromobenzoylmethylmercapto)-3-(m-bromophenyl)-s-triazole hydrobromide

1-ferrocenyl-2-(3-(3-bromophenyl)-1H-1,2,4-triazol-5-ylthio)ethanone

C₂₄H₂₀Br₂N₈S₂