2,4-Dihydro-4-ethyl-2-methyl-5-phenyl-3H-1,2,4-triazol-3-one

Base Information

• Chemical Name: 2,4-Dihydro-4-ethyl-2-methyl-5-phenyl-3H-1,2,4-triazol-3-one
• CAS No.: 947-85-3
• Molecular Formula: C11H13 N3 O
• Molecular Weight: 203.2404
• DSSTox Substance ID: DTXSID00915362
• Nikkaji Number: J347.371F
• Wikidata: Q82886342
• ChEMBL ID: CHEMBL321726
• Mol file: 947-85-3.mol

Synonyms:BRN 0615193;947-85-3;2,4-Dihydro-4-ethyl-2-methyl-5-phenyl-3H-1,2,4-triazol-3-one;3H-1,2,4-Triazol-3-one, 2,4-dihydro-4-ethyl-2-methyl-5-phenyl-;5-26-04-00315 (Beilstein Handbook Reference);CHEMBL321726;DTXSID00915362;LS-156520;4-Ethyl-2-methyl-5-(phenyl)-2H-1,2,4-triazol-3(4H)-one;4-ethyl-2-methyl-5-phenyl-2,4-dihydro-3H-1,2,4-triazol-3-one

Chemical Property of 2,4-Dihydro-4-ethyl-2-methyl-5-phenyl-3H-1,2,4-triazol-3-one

Chemical Property:

• Vapor Pressure: 0.0037mmHg at 25°C
• Boiling Point: 280.8°C at 760 mmHg
• Flash Point: 123.6°C
• Density: 1.16g/cm³
• XLogP3: 1.6
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 203.105862047
• Heavy Atom Count: 15
• Complexity: 282

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCN1C(=NN(C1=O)C)C2=CC=CC=C2

Technology Process of 2,4-Dihydro-4-ethyl-2-methyl-5-phenyl-3H-1,2,4-triazol-3-one

There total 4 articles about 2,4-Dihydro-4-ethyl-2-methyl-5-phenyl-3H-1,2,4-triazol-3-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: 64.0%

4-ethyl-3-phenyl-1H-1,2,4-triazol-5-one (93690-17-6) + methyl iodide (74-88-4) → 4-ethyl-2-methyl-5-phenyl-2,4-dihydro-[1,2,4]triazol-3-one (947-85-3)

Guidance literature:

With sodium hydroxide; In ethanol; for 24h;

DOI:10.1021/jm00172a015

Reference yield:

4-ethyl-1-benzoyl semicarbazide (129521-40-0) → 4-ethyl-2-methyl-5-phenyl-2,4-dihydro-[1,2,4]triazol-3-one (947-85-3)

Guidance literature:

Multi-step reaction with 2 steps

1: 69 percent / aq. NaOH / 23 h / Heating

2: 64 percent / aq. NaOH / ethanol / 24 h

With sodium hydroxide; In ethanol;

DOI:10.1021/jm00172a015

Reference yield:

benzoic acid hydrazide (613-94-5) → 4-ethyl-2-methyl-5-phenyl-2,4-dihydro-[1,2,4]triazol-3-one (947-85-3)

Guidance literature:

Multi-step reaction with 3 steps

1: 85 percent / tetrahydrofuran / 17 h

2: 69 percent / aq. NaOH / 23 h / Heating

3: 64 percent / aq. NaOH / ethanol / 24 h

With sodium hydroxide; In tetrahydrofuran; ethanol;

DOI:10.1021/jm00172a015

upstream raw materials:

4-ethyl-3-phenyl-1H-1,2,4-triazol-5-one

methyl iodide

4-ethyl-1-benzoyl semicarbazide

benzoic acid hydrazide