3H-1,2,4-Triazol-3-one, 2,4-dihydro-2,4-dimethyl-5-phenyl-

Base Information

• Chemical Name: 3H-1,2,4-Triazol-3-one, 2,4-dihydro-2,4-dimethyl-5-phenyl-
• CAS No.: 944-91-2
• Molecular Formula: C10H11N3O
• Molecular Weight: 189.2138
• DSSTox Substance ID: DTXSID40241470
• Nikkaji Number: J347.370H
• Wikidata: Q83124978
• ChEMBL ID: CHEMBL22715
• Mol file: 944-91-2.mol

Synonyms:944-91-2;3H-1,2,4-Triazol-3-one, 2,4-dihydro-2,4-dimethyl-5-phenyl-;2,4-Dimethyl-5-phenyl-2,4-dihydro-3H-1,2,4-triazol-3-one;BRN 0611660;2,4-Dihydro-2,4-dimethyl-5-phenyl-3H-1,2,4-triazol-3-one;CHEMBL22715;SCHEMBL7652843;DTXSID40241470

Chemical Property of 3H-1,2,4-Triazol-3-one, 2,4-dihydro-2,4-dimethyl-5-phenyl-

Chemical Property:

• Vapor Pressure: 0.0102mmHg at 25°C
• Boiling Point: 263.7°Cat760mmHg
• Flash Point: 113.3°C
• PSA: 39.82000
• Density: 1.19g/cm³
• LogP: 0.78580
• XLogP3: 1.2
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 189.090211983
• Heavy Atom Count: 14
• Complexity: 269

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: CN1C(=NN(C1=O)C)C2=CC=CC=C2

Technology Process of 3H-1,2,4-Triazol-3-one, 2,4-dihydro-2,4-dimethyl-5-phenyl-

There total 2 articles about 3H-1,2,4-Triazol-3-one, 2,4-dihydro-2,4-dimethyl-5-phenyl- 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-methyl-3-phenyl-Δ2-1,2,4-triazolin-5-one (50369-39-6) + methyl iodide (74-88-4) → 2,4-dimethyl-5-phenyl-2,4-dihydro-[1,2,4]triazol-3-one (944-91-2)

Guidance literature:

With sodium hydroxide; In ethanol; for 24h;

DOI:10.1021/jm00172a015

Reference yield:

→ 2,4-dimethyl-5-phenyl-2,4-dihydro-[1,2,4]triazol-3-one (944-91-2)

Guidance literature:

4-Methyl-3-phenyl-1,2,4-triazolin-5-on, Methyliodid;

Reference yield: 55.0%

2,4-dimethyl-5-phenyl-2,4-dihydro-[1,2,4]triazol-3-one (944-91-2) → 2,4-dimethyl-5-phenyl-3H-1,2,4-triazole-3-thione (7112-00-7)

Guidance literature:

With bis(tricyclohexyltin)sulfide; boron trichloride; In dichloromethane; toluene; for 17h; Heating;

DOI:10.1055/s-1987-28119

upstream raw materials:

4-methyl-3-phenyl-Δ²-1,2,4-triazolin-5-one

methyl iodide

Downstream raw materials:

2,4-dimethyl-5-phenyl-3H-1,2,4-triazole-3-thione