1H-1,2,4-Triazole, 3-(4-methoxy-2-methylphenyl)-5-phenyl-

Base Information

• Chemical Name: 1H-1,2,4-Triazole, 3-(4-methoxy-2-methylphenyl)-5-phenyl-
• CAS No.: 85303-97-5
• Molecular Formula: C₁₆H₁₅N₃O
• Molecular Weight: 265.315
• ChEMBL ID: CHEMBL273812
• DSSTox Substance ID: DTXSID30234518
• Wikidata: Q83116315
• Mol file: 85303-97-5.mol

Synonyms:85303-97-5;1H-1,2,4-Triazole, 3-(4-methoxy-2-methylphenyl)-5-phenyl-;3-(4-METHOXY-2-METHYLPHENYL)-5-PHENYL-1H-1,2,4-TRIAZOLE;CHEMBL273812;DTXSID30234518

Chemical Property of 1H-1,2,4-Triazole, 3-(4-methoxy-2-methylphenyl)-5-phenyl-

Chemical Property:

• XLogP3: 3.6
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 265.121512110
• Heavy Atom Count: 20
• Complexity: 306

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: CC1=C(C=CC(=C1)OC)C2=NC(=NN2)C3=CC=CC=C3

Technology Process of 1H-1,2,4-Triazole, 3-(4-methoxy-2-methylphenyl)-5-phenyl-

There total 5 articles about 1H-1,2,4-Triazole, 3-(4-methoxy-2-methylphenyl)-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:

2-methyl-4-methoxybenzoyl chloride (31310-08-4) → 3-(4-Methoxy-2-methyl-phenyl)-5-phenyl-1H-[1,2,4]triazole (85303-97-5)

Guidance literature:

Multi-step reaction with 4 steps

1: Et₃N / CH₂Cl₂ / 2 h

2: 37percent aq. HCl / 0.5 h

3: 1.) MeCN, reflux, 1 h, 2.) 110 deg C, 2 h

4: 0.17 h / 200 °C

With hydrogenchloride; triethylamine; In dichloromethane;

DOI:10.1021/jm00362a018

Reference yield:

4-methoxy-2-methylbenzoic acid (6245-57-4) → 3-(4-Methoxy-2-methyl-phenyl)-5-phenyl-1H-[1,2,4]triazole (85303-97-5)

Guidance literature:

Multi-step reaction with 5 steps

1: SOCl₂ / 2 h / Heating

2: Et₃N / CH₂Cl₂ / 2 h

3: 37percent aq. HCl / 0.5 h

4: 1.) MeCN, reflux, 1 h, 2.) 110 deg C, 2 h

5: 0.17 h / 200 °C

With hydrogenchloride; thionyl chloride; triethylamine; In dichloromethane;

DOI:10.1021/jm00362a018

Reference yield:

4-Methoxy-2-methyl-benzoic acid [1-amino-1-phenyl-meth-(Z)-ylidene]-hydrazide → 3-(4-Methoxy-2-methyl-phenyl)-5-phenyl-1H-[1,2,4]triazole (85303-97-5)

Guidance literature:

at 200 ℃; for 0.166667h; Yield given;

DOI:10.1021/jm00362a018

upstream raw materials:

2-methyl-4-methoxybenzoyl chloride

4-methoxy-2-methylbenzoic acid

4-methoxy-2-methylbenzoic acid hydrazide