5-mercapto-4-p-tolyl-4H-1,2,4-triazol-3-ol

Base Information

• Chemical Name: 5-mercapto-4-p-tolyl-4H-1,2,4-triazol-3-ol
• CAS No.: 39186-15-7
• Molecular Formula: C₉H₉N₃OS
• Molecular Weight: 207.256
• DSSTox Substance ID: DTXSID50568084
• Nikkaji Number: J2.417.807B
• Wikidata: Q82454235
• Mol file: 39186-15-7.mol

Synonyms:39186-15-7;4-(4-methylphenyl)-5-sulfanylidene-1,2,4-triazolidin-3-one;5-mercapto-4-p-tolyl-4H-1,2,4-triazol-3-ol;5-Mercapto-4-(p-tolyl)-4H-1,2,4-triazol-3-ol;DTXSID50568084;AKOS012193670;AKOS015856677

Chemical Property of 5-mercapto-4-p-tolyl-4H-1,2,4-triazol-3-ol

Chemical Property:

• XLogP3: 1.7
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 207.04663309
• Heavy Atom Count: 14
• Complexity: 261

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: CC1=CC=C(C=C1)N2C(=O)NNC2=S

Technology Process of 5-mercapto-4-p-tolyl-4H-1,2,4-triazol-3-ol

There total 6 articles about 5-mercapto-4-p-tolyl-4H-1,2,4-triazol-3-ol 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: 75.0%

3-p-tolylthiocarbamoyl-carbazic acid ethyl ester (103988-10-9) → 5-thioxo-4-p-tolyl-[1,2,4]triazolidin-3-one (39186-15-7)

Guidance literature:

With potassium hydroxide; In water; for 5h; Reflux;

DOI:10.2478/s11696-012-0228-1

Reference yield: 60.0%

benzyl β-(N-p-tolylthiocarbamyl)thiocarbazinate (134832-80-7) → 3-mercapto-4-(p-tolyl)-1,2,4-triazolin-5-one (39186-15-7)

Guidance literature:

With sodium hydroxide; for 0.5h; Heating;

Reference yield:

1-isothiocyanato-4-methylbenzene (622-59-3) → 3-mercapto-4-(p-tolyl)-1,2,4-triazolin-5-one (39186-15-7)

Guidance literature:

Multi-step reaction with 2 steps

1: 86.8 percent / ethanol / 0.5 h / Heating

2: 60 percent / 10percent aq. NaOH / 0.5 h / Heating

With sodium hydroxide; In ethanol;

upstream raw materials:

1-isothiocyanato-4-methylbenzene

3-p-tolylthiocarbamoyl-carbazic acid ethyl ester

p-toluidine

benzyl β-(N-p-tolylthiocarbamyl)thiocarbazinate

Downstream raw materials:

4-p-tolyl-3-methylthio-Δ²-1,2,4-triazolin-5-one

2-methyl-5-methylsulfanyl-4-p-tolyl-2,4-dihydro-[1,2,4]triazol-3-one

3-benzylmercapto-4(p-tolyl)-1,2,4-triazolin-5-one