3-(4-nitrophenyl)-1H-1,2,4-triazole

Base Information

• Chemical Name: 3-(4-nitrophenyl)-1H-1,2,4-triazole
• CAS No.: 6219-52-9
• Molecular Formula: C₈H₆N₄O₂
• Molecular Weight: 190.161
• European Community (EC) Number: 835-284-2
• Mol file: 6219-52-9.mol

Synonyms:3-(4-nitrophenyl)-1H-1,2,4-triazole;6219-52-9;5-(4-nitrophenyl)-1H-1,2,4-triazole;1H-1,2,4-Triazole, 3-(4-nitrophenyl)-;SCHEMBL1229299;SCHEMBL17673804;SCHEMBL18772981;CCG-42315;MFCD06090835;STL432312;AKOS003345777;3-(4-nitrophenyl)-1H-[1,2,4]triazole;5-(4-nitro-phenyl)-1H-[1,2,4]triazole;EN300-35597;SR-01000632325-1;Z359384190

Chemical Property of 3-(4-nitrophenyl)-1H-1,2,4-triazole

Chemical Property:

• Vapor Pressure: 2.49E-18mmHg at 25°C
• XLogP3: 1.5
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 190.04907545
• Heavy Atom Count: 14
• Complexity: 210

Purity/Quality:

99% ^*data from raw suppliers

3-(4-nitrophenyl)-1H-1,2,4-triazole ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: C1=CC(=CC=C1C2=NC=NN2)[N+](=O)[O-]

Technology Process of 3-(4-nitrophenyl)-1H-1,2,4-triazole

There total 8 articles about 3-(4-nitrophenyl)-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: 86.0%

N-(1,2,2,2-tetrachloroethyl)-4-nitrobenzimidoyl chloride (54682-97-2) → 3-(4-nitrophenyl)-1H-1,2,4-triazole (6219-52-9)

Guidance literature:

With hydrazine hydrate; In chloroform; at 20 ℃; for 24h;

DOI:10.1016/j.tet.2016.10.045

Reference yield: 68.0%

N'-formyl-4-nitrobenzimidohydrazide → 3-(4-nitrophenyl)-1H-1,2,4-triazole (6219-52-9)

Guidance literature:

In 5,5-dimethyl-1,3-cyclohexadiene; at 140 ℃; for 4h;

Reference yield:

4-nitrobenzonitrile (619-72-7) → 3-(4-nitrophenyl)-1H-1,2,4-triazole (6219-52-9)

Guidance literature:

Multi-step reaction with 3 steps

1: acetyl chloride / diethyl ether / 57 h / 0 - 20 °C / Inert atmosphere

2: pyridine / 1 h / 0 - 20 °C

3: 5,5-dimethyl-1,3-cyclohexadiene / 4 h / 140 °C

With pyridine; acetyl chloride; In 5,5-dimethyl-1,3-cyclohexadiene; diethyl ether;

upstream raw materials:

4-nitrobenzonitrile

ethyl 4-nitrobenzenecarboximidoate hydrochloride

N-(1,2,2,2-tetrachloroethyl)-4-nitrobenzimidoyl chloride

N-(2,2,2-trichloro-1-hydroxyethyl)-4-nitrobenzamide

Downstream raw materials:

3-(4-nitrophenyl)-1-(4-(pentafluoroethoxy)phenyl)-1H-1,2,4-triazole

1-(4-Heptafluoropropyloxyphenyl)-3-(4-nitrophenyl)-1H-[1,2,4]triazole

4-[1-(4-heptafluoropropyloxyphenyl)-1H-[1,2,4]triazol-3-yl]-phenylamine

Refernces

• 1、 -. "PREPARATION OF CERTAIN (SUBSTITUTED PHENYL)-TRIAZOLYL-(SUBSTITUTED PHENYL) MOLECULES, AND INTERMEDIATES AND INSECTICIDES RELATED THERETO". . . Retrieved 2014/09/30.