Phenyl(1H-1,2,4-triazol-1-yl)methanone

Base Information

• Chemical Name: Phenyl(1H-1,2,4-triazol-1-yl)methanone
• CAS No.: 60718-51-6
• Molecular Formula: C9H7N3O
• Molecular Weight: 173.174
• DSSTox Substance ID: DTXSID40497314
• Nikkaji Number: J391.279E
• Wikidata: Q82346744

Synonyms:60718-51-6;Phenyl(1H-1,2,4-triazol-1-yl)methanone;1H-1,2,4-Triazole, 1-benzoyl-;phenyl(1,2,4-triazol-1-yl)methanone;SCHEMBL1608161;DTXSID40497314

Chemical Property of Phenyl(1H-1,2,4-triazol-1-yl)methanone

Chemical Property:

• XLogP3: 1.5
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 173.058911855
• Heavy Atom Count: 13
• Complexity: 189

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC=C(C=C1)C(=O)N2C=NC=N2

Technology Process of Phenyl(1H-1,2,4-triazol-1-yl)methanone

There total 10 articles about Phenyl(1H-1,2,4-triazol-1-yl)methanone 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: 88.9%

1,2,4-Triazole (288-88-0) + benzoyl chloride (98-88-4) → 1-benzoyl-1,2,4-triazole (60718-51-6)

Guidance literature:

In toluene; for 24h; Ambient temperature;

DOI:10.1016/S0008-6215(00)81907-2

Reference yield:

Acetic acid (2R,3R,4R,5R)-2-acetoxymethyl-4-[(2-chloro-phenoxy)-[1,2,4]triazol-1-yl-phosphinoyloxy]-5-(2,4-dioxo-3,4-dihydro-2H-pyrimidin-1-yl)-tetrahydro-furan-3-yl ester → Acetic acid (2R,3R,4R,5R)-2-acetoxymethyl-4-[(2-chloro-phenoxy)-fluoro-phosphoryloxy]-5-(2,4-dioxo-3,4-dihydro-2H-pyrimidin-1-yl)-tetrahydro-furan-3-yl ester (114825-42-2) + 1-benzoyl-1,2,4-triazole (60718-51-6)

Guidance literature:

With benzoyl fluoride; In dichloromethane; 1.) 0 deg C, 2.) 1 h, room temperature;

DOI:10.1016/S0040-4039(00)95535-7

Reference yield:

Benzoic acid (2R,3S,5R)-5-(6-benzoylamino-purin-9-yl)-2-[(2-chloro-phenoxy)-[1,2,4]triazol-1-yl-phosphinoyloxymethyl]-tetrahydro-furan-3-yl ester → Benzoic acid (2R,3S,5R)-5-(6-benzoylamino-purin-9-yl)-2-[(2-chloro-phenoxy)-fluoro-phosphoryloxymethyl]-tetrahydro-furan-3-yl ester (114825-40-0) + 1-benzoyl-1,2,4-triazole (60718-51-6)

Guidance literature:

With benzoyl fluoride; In dichloromethane; 1.) 0 deg C, 2.) 1 h, room temperature;

DOI:10.1016/S0040-4039(00)95535-7

upstream raw materials:

1,2,4-Triazole

benzoyl chloride

benzoyl fluoride

[1,2,4]Triazol-1-yl-phosphonic acid 2-chloro-phenyl ester (2R,3S,5R)-5-(5-methyl-2,4-dioxo-3,4-dihydro-2H-pyrimidin-1-yl)-2-(9-phenyl-9H-xanthen-9-yloxymethyl)-tetrahydro-furan-3-yl ester

Downstream raw materials:

S-pyridin-2-yl benzenecarbothioate

1,2,4-Triazole

benzoic acid

5-phenyloxazole

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