1,2,4-Triazole

Base Information

• Chemical Name: 1,2,4-Triazole
• CAS No.: 63598-71-0
• Deprecated CAS: 116421-29-5,25167-73-1,27236-77-7,288-89-1,1001118-18-8,1001118-18-8,25167-73-1,27236-77-7,288-89-1
• Molecular Formula: C2H3N3
• Molecular Weight: 69.07
• European Community (EC) Number: 206-022-9
• ICSC Number: 0682
• NSC Number: 83128
• UNII: 10MS0Y1RDI
• DSSTox Substance ID: DTXSID6027131
• Nikkaji Number: J5.455K
• Wikipedia: 1,2,4-Triazole
• Wikidata: Q161300
• Metabolomics Workbench ID: 52431
• ChEMBL ID: CHEMBL15571
• Mol file: 63598-71-0.mol

Synonyms:1,2,4-triazole;1,2,4-triazole, potassium salt

Chemical Property of 1,2,4-Triazole

Chemical Property:

• PSA: 41.57000
• LogP: -0.19530
• XLogP3: -0.6
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 69.032697108
• Heavy Atom Count: 5
• Complexity: 28.1

Purity/Quality:

95% ^*data from raw suppliers

4H-1,2,4-TRIAZOLE 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Chemical Classes: Nitrogen Compounds -> Triazoles
• Canonical SMILES: C1=NC=NN1
• Inhalation Risk: A harmful concentration of airborne particles can be reached quickly when dispersed.
• Effects of Short Term Exposure: The substance is irritating to the eyes.
• Effects of Long Term Exposure: Animal tests show that this substance possibly causes toxicity to human reproduction or development.

Technology Process of 1,2,4-Triazole

There total 19 articles about 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: 81.0%

N-(1,2,4-triazol-4-yl)-2,4,6-trimethylpyridinium tetrafluoroborate + 1,3,5-trimethyl-benzene (108-67-8) → 2,4,6-trimethyl-pyridine (108-75-8) + 1-(1,2,4-triazol-4-yl)-2,4,6-trimethylbenzene (54893-29-7) + 1,2,4-Triazole (288-88-0,63598-71-0) + 1-(1,2,4-triazol-1-yl)-2,4,6-trimethylbenzene

Guidance literature:

In acetonitrile; for 30h; Irradiation;

DOI:10.1021/jo001382u

Reference yield: 81.0%

N-(1,2,4-triazol-4-yl)-2,4,6-trimethylpyridinium tetrafluoroborate + 1,3,5-trimethyl-benzene (108-67-8) → 2,4,6-trimethyl-pyridine (108-75-8) + 1,2,4-Triazole (288-88-0,63598-71-0) + 1-(1,2,4-triazol-1-yl)-2,4,6-trimethylbenzene

Guidance literature:

In [D₃]acetonitrile; for 2.66667h; Further Variations:; Solvents; reaction times; Product distribution; Irradiation;

DOI:10.1021/jo001382u

Reference yield: 78.0%

1-(1,2,4-triazol-1-yl)-2,4,6-trimethylpyridinium tetrafluoroborate + 1,3,5-trimethyl-benzene (108-67-8) → 2,4,6-trimethyl-pyridine (108-75-8) + 1,2,4-Triazole (288-88-0,63598-71-0) + 1-(1,2,4-triazol-1-yl)-2,4,6-trimethylbenzene

Guidance literature:

In [D₃]acetonitrile; for 19.5h; Product distribution; Irradiation;

DOI:10.1021/jo001382u

upstream raw materials:

1,2,4-Triazole

4-amino-1,2,4-triazole

1,3,5-trimethyl-benzene

Phenyl-[(Z)-[1,2,4]triazol-4-ylimino]-acetic acid

Downstream raw materials:

1-Benzylideneamino-1H-1,2,4-triazole

2-(Diethoxy-phosphoryl)-3-p-tolyl-3-[1,2,4]triazol-1-yl-propionic acid ethyl ester

2-[(4-Chloro-phenyl)-[1,2,4]triazol-1-yl-methyl]-3-oxo-butyric acid ethyl ester

3-(4-Chloro-phenyl)-2-dimethylcarbamoyl-3-[1,2,4]triazol-1-yl-propionic acid methyl ester

Refernces

• 1、 -. "Substituted amino methyl factor Xa inhibitors". . . Retrieved 2008/06/13.
• 2、 -. "Heteroaryl-phenyl substituted factor Xa inhibitors". . . Retrieved 2008/06/13.