3-(Methylthio)-4,5-diphenyl-4H-1,2,4-triazole

Base Information

• Chemical Name: 3-(Methylthio)-4,5-diphenyl-4H-1,2,4-triazole
• CAS No.: 33199-66-5
• Molecular Formula: C15H13N3S
• Molecular Weight: 267.354
• DSSTox Substance ID: DTXSID00352253
• Nikkaji Number: J387.157F
• Wikidata: Q82129292

Synonyms:33199-66-5;3-(METHYLTHIO)-4,5-DIPHENYL-4H-1,2,4-TRIAZOLE;3-methylsulfanyl-4,5-diphenyl-1,2,4-triazole;4H-1,2,4-triazole, 3-(methylthio)-4,5-diphenyl-;3-(methylsulfanyl)-4,5-diphenyl-4H-1,2,4-triazole;HMS1537O03;3-methylthio-4,5-diphenyl-1,2,4-triazole;TimTec1_001367;DTXSID00352253;STL356669;AKOS003235307;JS-2765;NCGC00174506-01;4,5-diphenyl-3-methylthio-1,2,4-triazole;CS-0332914;SR-01000237209;SR-01000237209-1;BRD-K31506379-001-01-5

Chemical Property of 3-(Methylthio)-4,5-diphenyl-4H-1,2,4-triazole

Chemical Property:

• Melting Point: 165 °C(Solv: benzene (71-43-2))
• Boiling Point: 470.6±28.0 °C(Predicted)
• PSA: 56.01000
• Density: 1.20±0.1 g/cm3(Predicted)
• LogP: 3.65620
• XLogP3: 3.6
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 267.08301860
• Heavy Atom Count: 19
• Complexity: 275

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CSC1=NN=C(N1C2=CC=CC=C2)C3=CC=CC=C3

Technology Process of 3-(Methylthio)-4,5-diphenyl-4H-1,2,4-triazole

There total 7 articles about 3-(Methylthio)-4,5-diphenyl-4H-1,2,4-triazole 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: 100.0%

4,5-diphenyl-4H-1,2,4-triazole-3-thiol (6596-82-3) + methyl iodide (74-88-4) → 3-methylsulfanyl-4,5-diphenyl-4H-[1,2,4]triazole (33199-66-5)

Guidance literature:

With potassium hydroxide; In ethanol; at 60 ℃; for 1.5h;

DOI:10.1134/S1070428011090302

Reference yield: 86.0%

4,5-diphenyl-4H-1,2,4-triazole-3-thiol (6596-82-3) → 3-methylsulfanyl-4,5-diphenyl-4H-[1,2,4]triazole (33199-66-5)

Guidance literature:

With potassium hydroxide; In ethanol; for 1h; Heating;

DOI:10.1016/0223-5234(91)90035-L

Reference yield:

1-benzoyl-4-phenyl-3-thiosemicarbazide (13153-01-0) → 3-methylsulfanyl-4,5-diphenyl-4H-[1,2,4]triazole (33199-66-5)

Guidance literature:

Multi-step reaction with 2 steps

1: 90 percent / 8percent aq. NaOH / 8 h / Heating

2: 86 percent / KOH / ethanol / 1 h / Heating

With potassium hydroxide; sodium hydroxide; In ethanol;

DOI:10.1016/0223-5234(91)90035-L

upstream raw materials:

methyl iodide

4,5-diphenyl-4H-1,2,4-triazole-3-thiol

1-benzoyl-4-phenyl-3-thiosemicarbazide

4-Phenyl-3-thiosemicarbazide

Downstream raw materials:

methanesulfonic acid

3-methanesulfonyl-4,5-diphenyl-4H-[1,2,4]triazole

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