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

Base Information

• Chemical Name: 5-(4-nitrophenyl)-2,4-dihydro-3H-1,2,4-triazole-3-thione
• CAS No.: 6898-56-2
• Molecular Formula: C8H6N4O2S
• Molecular Weight: 222.227
• DSSTox Substance ID: DTXSID20401959
• Wikidata: Q82205287
• ChEMBL ID: CHEMBL5219800

Synonyms:6898-56-2;5-(4-nitrophenyl)-2,4-dihydro-3H-1,2,4-triazole-3-thione;5-(4-nitrophenyl)-1,2-dihydro-1,2,4-triazole-3-thione;3-(4-nitrophenyl)-4,5-dihydro-1H-1,2,4-triazole-5-thione;5-(4-Nitrophenyl)-1H-1,2,4-triazole-3(2H)-thione;ST018736;5-(4-nitrophenyl)-1H-1,2,4-triazole-3-thiol;CBDivE_006847;CHEMBL5219800;SCHEMBL12218979;DTXSID20401959;MFCD00553303;AKOS000268448;AKOS003342512;AKOS005174121;LS-04205;EU-0010137;EN300-110630;5-(4-nitrophenyl)-4H-[1,2,4]triazole-3-thiol;3-(4-Nitrophenyl)-1H-1,2,4-triazole-5(4H)-thione;3-(4-nitrophenyl)-1,4-dihydro-1,2,4-triazole-5-thione

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

Chemical Property:

• XLogP3: 1.7
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 222.02114662
• Heavy Atom Count: 15
• Complexity: 317

Purity/Quality:

98%min ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC(=CC=C1C2=NC(=S)NN2)[N+](=O)[O-]

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

There total 12 articles about 5-(4-nitrophenyl)-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: 90.0%

1-(4-nitrobenzoyl)thiosemicarbazide (836-16-8) → 3-(p-nitrophenyl)-5-mercapto-4H-1,2,4-triazole (6898-56-2)

Guidance literature:

With sodium hydroxide;

DOI:10.1016/j.biopha.2017.07.139

Reference yield: 78.0%

1-(4-nitrobenzoyl)thiosemicarbazide (836-16-8) → 5-(4-nitrophenyl)-2,4-dihydro-3H-1,2,4-triazole-3-thione (6898-56-2)

Guidance literature:

With sodium hydroxide; at 150 ℃; for 0.05h; Microwave irradiation;

DOI:10.1002/cmdc.201300114

Reference yield: 50.0%

N-4-Chlor-phenyl-4-nitro-benzimidoyl-isothiocyanat (51300-45-9) → 3-(4-Nitro-phenyl)-1,2,4-triazolin-5-thion (6898-56-2)

Guidance literature:

With hydrazine hydrate; In ethanol; benzene; for 2h;

upstream raw materials:

1-(4-nitrobenzoyl)thiosemicarbazide

4-nitro-benzoic acid

4-nitro-benzoyl chloride

4-nitrobenzoic acid methyl ester

Downstream raw materials:

3-[2-(4-Nitro-phenyl)-thiazolo[3,2-b][1,2,4]triazol-6-yl]-chromen-2-one

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

2-[(5-(4-nitrophenyl)-4H-1,2,4-triazol-3-yl)thio]acetic acid

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

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