2-Methyl-5-phenyl-1,2,4-triazin-3(2H)-one

Base Information

• Chemical Name: 2-Methyl-5-phenyl-1,2,4-triazin-3(2H)-one
• CAS No.: 31947-28-1
• Molecular Formula: C₁₀H₉N₃O
• Molecular Weight: 187.201
• DSSTox Substance ID: DTXSID60506497
• Wikidata: Q82362266
• Mol file: 31947-28-1.mol

Synonyms:31947-28-1;2-Methyl-5-phenyl-1,2,4-triazin-3(2H)-one;DTXSID60506497

Chemical Property of 2-Methyl-5-phenyl-1,2,4-triazin-3(2H)-one

Chemical Property:

• XLogP3: 1.2
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 187.074561919
• Heavy Atom Count: 14
• Complexity: 290

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CN1C(=O)N=C(C=N1)C2=CC=CC=C2

Technology Process of 2-Methyl-5-phenyl-1,2,4-triazin-3(2H)-one

There total 4 articles about 2-Methyl-5-phenyl-1,2,4-triazin-3(2H)-one 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: 47.0%

3-methoxy-5-phenyl-1,2,4-triazine (28735-28-6) → 5-phenyl-1,2,4-triazin-3(2H)-one (31952-61-1) + 5-phenyl-1,2,4-triazin-3-amine (942-60-9) + 2-methyl-5-phenyl-1,2,4-triazin-3(2H)-one (31947-28-1) + 3-methylamino-5-phenyl-1,2,4-triazine

Guidance literature:

With ammonia; In ethanol; at 150 ℃; for 24h;

Reference yield:

3-methoxy-5-phenyl-1,2,4-triazine (28735-28-6) → 2-methyl-5-phenyl-1,2,4-triazin-3(2H)-one (31947-28-1)

Guidance literature:

Multi-step reaction with 2 steps

1: 73 percent / NaBH₄ / tetrahydrofuran; methanol / 17 h

2: sodium hydride / 1.) DMF, 0 deg C, 30 min; 2.) 0 deg C, 1.0 h

With sodium tetrahydroborate; sodium hydride; In tetrahydrofuran; methanol;

DOI:10.1021/jo01311a008

Reference yield:

3-methoxy-5-phenyl-2,5-dihydro-1,2,4-triazine (49597-47-9) + methyl iodide (74-88-4) → 2-methyl-5-phenyl-1,2,4-triazin-3(2H)-one (31947-28-1)

Guidance literature:

With sodium hydride; Yield given. Multistep reaction; 1.) DMF, 0 deg C, 30 min; 2.) 0 deg C, 1.0 h;

DOI:10.1021/jo01311a008

upstream raw materials:

3-methoxy-5-phenyl-1,2,4-triazine

3-methoxy-5-phenyl-2,5-dihydro-1,2,4-triazine

methyl iodide