3,5-bis(4-methylphenyl)-1H-1,2,4-triazole

Base Information

• Chemical Name: 3,5-bis(4-methylphenyl)-1H-1,2,4-triazole
• CAS No.: 3005-30-9
• Molecular Formula: C16H15N3
• Molecular Weight: 249.315
• DSSTox Substance ID: DTXSID50358826
• Nikkaji Number: J1.711.613D
• Wikidata: Q82139691
• Mol file: 3005-30-9.mol

Synonyms:3,5-bis(4-methylphenyl)-1H-1,2,4-triazole;3005-30-9;1H-1,2,4-Triazole, 3,5-bis(4-methylphenyl)-;SCHEMBL12228171;KYDWGGXKJMOOSM-UHFFFAOYSA-;DTXSID50358826;AKOS002732865;3,5-di-p-tolyl-1h-1,2,4-triazole;InChI=1/C16H15N3/c1-11-3-7-13(8-4-11)15-17-16(19-18-15)14-9-5-12(2)6-10-14/h3-10H,1-2H3,(H,17,18,19)

Chemical Property of 3,5-bis(4-methylphenyl)-1H-1,2,4-triazole

Chemical Property:

• XLogP3: 4
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 249.126597491
• Heavy Atom Count: 19
• Complexity: 278

Purity/Quality:

≥99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of 3,5-bis(4-methylphenyl)-1H-1,2,4-triazole

There total 25 articles about 3,5-bis(4-methylphenyl)-1H-1,2,4-triazole 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: 99.0%

3-(4'-methylphenyl)-5-(4'-methylphenyl)-4-amino-1,2,4-triazole (39080-35-8) → 3,5-di-p-tolyl-4H-{1,2,4}triazole (3005-30-9)

Guidance literature:

With hypophosphorous acid; sodium nitrite; at 20 ℃; for 1h;

DOI:10.1002/jhet.5570390113

Reference yield: 96.0%

4-methyl-N'-(4-methylbenzoyl)benzohydrazide (1530-73-0) → 3,5-di-p-tolyl-4H-{1,2,4}triazole (3005-30-9)

Guidance literature:

4-methyl-N'-(4-methylbenzoyl)benzohydrazide; With ammonium chloride; In neat (no solvent); at 20 ℃; for 0.5h; Green chemistry;

In neat (no solvent); at 180 ℃; for 4h; Reagent/catalyst; Autoclave; Green chemistry;

DOI:10.1016/j.molstruc.2018.12.095

Reference yield: 90.0%

p-methylbenzamidine hydrochloride (6326-27-8) → 3,5-di-p-tolyl-4H-{1,2,4}triazole (3005-30-9)

Guidance literature:

With 1,10-Phenanthroline; copper diacetate; potassium carbonate; In N,N-dimethyl-formamide; at 130 ℃; for 24h; Inert atmosphere; Schlenk technique;

DOI:10.1055/s-0033-1338985

upstream raw materials:

4-methyl-N-(4-methylbenzoyl)-benzamide

semicarbazide hydrochloride

bis-(α-amino-4-methyl-benzylidene)-hydrazine

4,6-Di(p-tolyl)-1,2,3,5-oxathiadiazin-2,2-dioxid

Refernces

• 1、 Du, Yanting,Wan, Zilu,Chen, Lianqing,Wu, Lamei. "One pot solvent-free solid state synthesis, photophysical properties and crystal structure of substituted azole derivatives". . p. 315 - 325. Retrieved 2019/05/27.
• 2、 Xu, Hao,Ma, Shuang,Xu, Yuanqing,Bian, Longxiang,Ding, Tao,Fang, Xiaomin,Zhang, Wenkai,Ren, Yanrong. "Copper-catalyzed one-pot synthesis of 1,2,4-triazoles from nitriles and hydroxylamine". . p. 1789 - 1794. Retrieved 2015/02/19.