4,5-Dimethyl-2-phenyltriazole

Base Information

• Chemical Name: 4,5-Dimethyl-2-phenyltriazole
• CAS No.: 58737-90-9
• Molecular Formula: C10H11N3
• Molecular Weight: 173.217
• DSSTox Substance ID: DTXSID80400943
• Wikidata: Q82204015
• Mol file: 58737-90-9.mol

Synonyms:4,5-dimethyl-2-phenyltriazole;58737-90-9;4,5-dimethyl-2-phenyl-1,2,3-triazole;SCHEMBL416916;DTXSID80400943;AKOS006272571;4,5-dimethyl-2-phenyl-2H-1,2,3-triazole

Chemical Property of 4,5-Dimethyl-2-phenyltriazole

Chemical Property:

• XLogP3: 2.7
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 173.095297364
• Heavy Atom Count: 13
• Complexity: 156

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=NN(N=C1C)C2=CC=CC=C2

Technology Process of 4,5-Dimethyl-2-phenyltriazole

There total 18 articles about 4,5-Dimethyl-2-phenyltriazole 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: 78.0%

dimethyl sulfoxide (67-68-5,8070-53-9) + N-Benzoyl-2-phenyl-4,5-dimethyl-1,2,3-triazol-1-imine (138815-29-9) → 4,5-Dimethyl-2-phenyl-2H-1,2,3-triazole (58737-90-9) + N-(benzoyl)-S,S-dimethylsulfoximine (31280-33-8) + N,N'-methylenebisbenzamide (1575-94-6) + benzamide (55-21-0,27208-38-4)

Guidance literature:

for 10h; Irradiation;

DOI:10.1021/jo00034a013

Reference yield: 77.0%

4,5-dimethyl-2-phenyl-1,2,3-triazole-1-oxide (15256-65-2) → 4,5-Dimethyl-2-phenyl-2H-1,2,3-triazole (58737-90-9)

Guidance literature:

With triethyl phosphite; Reflux; Inert atmosphere;

DOI:10.3998/ark.5550190.0011.a04

Reference yield: 58.0%

1,1,1-trimethyl-2-(3-(2-phenylhydrazono)butan-2-ylidene)hydrazin-1-ium iodide → 4,5-Dimethyl-2-phenyl-2H-1,2,3-triazole (58737-90-9)

Guidance literature:

With potassium carbonate; In N,N-dimethyl-formamide; at 50 ℃; regioselective reaction; Inert atmosphere;

DOI:10.1002/ejoc.201901519

upstream raw materials:

3-hydroxyomono-2-phenylhydrazonobutane

1-ethyl-1-phenylhydrazine

butane-2,3-dione mono-oxime

2,3-bis-phenylazo-but-2-ene

Downstream raw materials:

2-(p-nitrophenyl)-4,5-dimethyl-1,2,3-triazole