2,4,5-triphenyl-3H-1,2,4-triazole

Base Information

• Chemical Name: 2,4,5-triphenyl-3H-1,2,4-triazole
• CAS No.: 166773-08-6
• Molecular Formula: C20H15 N3
• Molecular Weight: 297.359
• Hs Code.: 29339980
• DSSTox Substance ID: DTXSID40421977
• Nikkaji Number: J1.660.183G
• Wikidata: Q72514712
• Mol file: 166773-08-6.mol

Synonyms:2,4,5-triphenyl-3H-1,2,4-triazole;SCHEMBL852946;DTXSID40421977;AKOS000278450;1,3,4-Triphenyl-4,5-dihydro-1H-1,2,4-triazole

Chemical Property of 2,4,5-triphenyl-3H-1,2,4-triazole

Chemical Property:

• Vapor Pressure: 0mmHg at 25°C
• Melting Point: 150 ºC
• Refractive Index: 1.6000 (estimate)
• Boiling Point: 432°Cat760mmHg
• Flash Point: 215.1°C
• PSA: 18.84000
• Density: 1.12g/cm³
• LogP: 3.65050
• Storage Temp.: Freezer (-20°C)
• XLogP3: 4.9
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 299.142247555
• Heavy Atom Count: 23
• Complexity: 401

Purity/Quality:

99%, ^*data from raw suppliers

Safty Information:

• Safety Statements: 24/25

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1N(C(=NN1C2=CC=CC=C2)C3=CC=CC=C3)C4=CC=CC=C4

Technology Process of 2,4,5-triphenyl-3H-1,2,4-triazole

There total 6 articles about 2,4,5-triphenyl-3H-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: 100.0%

5-methoxy-1,3,4-triphenyl-4,5-dihydro-1H-1,2-4-triazoline (154643-41-1) → (1,3,4)-triphenyl-4,5-dihydro-1H-1,2,4-triazol-5-ylidene (166773-08-6)

Guidance literature:

at 80 ℃; for 16h; under 0.08 Torr;

Reference yield:

N-phenyl benzoyl amide (93-98-1,5705-51-1) → (1,3,4)-triphenyl-4,5-dihydro-1H-1,2,4-triazol-5-ylidene (166773-08-6)

Guidance literature:

Multi-step reaction with 4 steps

1.1: SOCl₂ / toluene / 7 h / 80 °C

2.1: 172 g / Et₃N / tetrahydrofuran / 20 °C

3.1: acetic anhydride / 24 h / 20 °C

3.2: 141 g / NaOMe / 2 h / 20 °C

4.1: 100 percent / 24 h / 80 °C / 0.01 Torr

With thionyl chloride; triethylamine; In tetrahydrofuran; acetic anhydride; toluene;

Reference yield:

N-chloro-N-phenylbenzamide (5014-47-1) → (1,3,4)-triphenyl-4,5-dihydro-1H-1,2,4-triazol-5-ylidene (166773-08-6)

Guidance literature:

Multi-step reaction with 3 steps

1.1: 172 g / Et₃N / tetrahydrofuran / 20 °C

2.1: acetic anhydride / 24 h / 20 °C

2.2: 141 g / NaOMe / 2 h / 20 °C

3.1: 100 percent / 24 h / 80 °C / 0.01 Torr

With triethylamine; In tetrahydrofuran; acetic anhydride;

upstream raw materials:

5-methoxy-1,3,4-triphenyl-4,5-dihydro-1H-1,2-4-triazoline

N-phenyl benzoyl amide

N-chloro-N-phenylbenzamide

N-phenylbenzamide phenylhydrazone

Downstream raw materials:

1,3,4-Triphenyl-4,5-dihydro-1H-1,2,4-triazol-5-one

1,3,4-Triphenyl-4,5-dihydro-1H-1,2,4-triazol-5-thione

1-(1,3,4-triphenyl-4,5-dihydro-1H-1,2,4-triazol-5-yl)propan-1-one

Refernces

• 1、 -. "PROCESS FOR THE DIMERIZATION OF ACTIVATED OLEFINS". Page/Page column 14; 15. . Retrieved 2015/12/08.
• 2、 Berkessel, Albrecht,Elfert, Silvia,Etzenbach-Effers, Kerstin,Teles, J. Henrique. "Aldehyde umpolung by N-heterocyclic carbenes: NMR characterization of the breslow intermediate in its keto form, and a spiro-dioxolane as the resting state of the catalytic system". body text. p. 7120 - 7124. Retrieved 2010/12/18.