5,7-Dimethyl-2-[(3-methylphenyl)methylsulfanyl]-[1,2,4]triazolo[1,5-a]pyrimidine

Base Information

• Chemical Name: 5,7-Dimethyl-2-[(3-methylphenyl)methylsulfanyl]-[1,2,4]triazolo[1,5-a]pyrimidine
• CAS No.: 51646-24-3
• Molecular Formula: C15H16N4S
• Molecular Weight: 284.385
• ChEMBL ID: CHEMBL135692
• DSSTox Substance ID: DTXSID401322635

Synonyms:5,7-dimethyl-2-[(3-methylphenyl)methylsulfanyl]-[1,2,4]triazolo[1,5-a]pyrimidine;MLS001200777;CHEMBL135692;DTXSID401322635;HMS2869J23;AKOS001224497;51646-24-3;SMR000564486;EU-0096780;AB00749415-01;SR-01000582984;SR-01000582984-1;Z14492978;5,7-dimethyl-2-[(3-methylbenzyl)thio][1,2,4]triazolo[1,5-a]pyrimidine;5,7-dimethyl-2-{[(3-methylphenyl)methyl]sulfanyl}-[1,2,4]triazolo[1,5-a]pyrimidine

Chemical Property of 5,7-Dimethyl-2-[(3-methylphenyl)methylsulfanyl]-[1,2,4]triazolo[1,5-a]pyrimidine

Chemical Property:

• XLogP3: 3.6
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 284.10956770
• Heavy Atom Count: 20
• Complexity: 327

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: CC1=CC(=CC=C1)CSC2=NN3C(=CC(=NC3=N2)C)C

Technology Process of 5,7-Dimethyl-2-[(3-methylphenyl)methylsulfanyl]-[1,2,4]triazolo[1,5-a]pyrimidine

There total 3 articles about 5,7-Dimethyl-2-[(3-methylphenyl)methylsulfanyl]-[1,2,4]triazolo[1,5-a]pyrimidine 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: 94.0%

1-chloromethyl-3-methyl-benzene (620-19-9) + 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-thiol (51646-17-4) → 5,7-dimethyl-2-(3-methyl-benzylsulfanyl)-[1,2,4]triazolo[1,5-a]pyrimidine (51646-24-3)

Guidance literature:

With sodium hydroxide; In methanol; at 25 ℃;

DOI:10.1021/jm00346a017

Reference yield:

acetylacetone (123-54-6,81235-32-7) → 5,7-dimethyl-2-(3-methyl-benzylsulfanyl)-[1,2,4]triazolo[1,5-a]pyrimidine (51646-24-3)

Guidance literature:

Multi-step reaction with 2 steps

1: acetic acid, piperidine / 10 h / Heating

2: 94 percent / 20percent aq. NaOH / methanol / 25 °C

With piperidine; sodium hydroxide; acetic acid; In methanol;

DOI:10.1021/jm00346a017

Reference yield:

→ 5,7-dimethyl-2-(3-methyl-benzylsulfanyl)-[1,2,4]triazolo[1,5-a]pyrimidine (51646-24-3)

Guidance literature:

5,7-Dimethyl-2-merkapto-s-triazolo<1,5-a>-pyrimidin,NaOH,m-Methylbenzylchlorid;

upstream raw materials:

1-chloromethyl-3-methyl-benzene

5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-thiol

acetylacetone

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