4-[(1H-1,2,4-Triazol-1-yl)acetyl]benzonitrile

Base Information

Chemical Name:4-[(1H-1,2,4-Triazol-1-yl)acetyl]benzonitrile
CAS No.:103962-24-9
Molecular Formula:C11H8N4O
Molecular Weight:212.211
Hs Code.:
DSSTox Substance ID:DTXSID60550410
Wikidata:Q82429766

Synonyms:103962-24-9;4-[(1H-1,2,4-Triazol-1-yl)acetyl]benzonitrile;SCHEMBL9808667;DTXSID60550410

Suppliers and Price of 4-[(1H-1,2,4-Triazol-1-yl)acetyl]benzonitrile

Supply Marketing:

Business phase:: The product has achieved commercial mass production^*data from LookChem market partment

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Chemical Property of 4-[(1H-1,2,4-Triazol-1-yl)acetyl]benzonitrile

Chemical Property:

XLogP3:1.2
Hydrogen Bond Donor Count:0
Hydrogen Bond Acceptor Count:4
Rotatable Bond Count:3
Exact Mass:212.06981089
Heavy Atom Count:16
Complexity:300

Purity/Quality:

Safty Information:

Pictogram(s):
Hazard Codes:

MSDS Files:: SDS file from LookChem

Useful:

Canonical SMILES:C1=CC(=CC=C1C#N)C(=O)CN2C=NC=N2

Technology Process of 4-[(1H-1,2,4-Triazol-1-yl)acetyl]benzonitrile

There total 3 articles about 4-[(1H-1,2,4-Triazol-1-yl)acetyl]benzonitrile 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: 74.0%

: 288-88-0
1,2,4-Triazole

: 20099-89-2
4-Cyanophenacyl bromide

: 103962-24-9
4-(2-[1,2,4]triazol-1-ylacetyl)benzonitrile

Guidance literature:: In toluene; at 75 ℃; for 2.5h;
DOI:10.1021/acs.jmedchem.7b00922

Reference yield:

: 584-13-4
4-amino-1,2,4-triazole

: 20099-89-2
4-Cyanophenacyl bromide

: 103962-24-9
4-(2-[1,2,4]triazol-1-ylacetyl)benzonitrile

Guidance literature:: With hydrogenchloride; sodium nitrite; In water; acetonitrile;

Reference yield:

: 1443-80-7
4-cyanophenyl methyl ketone

: 103962-24-9
4-(2-[1,2,4]triazol-1-ylacetyl)benzonitrile

Guidance literature:: Multi-step reaction with 2 steps

1: Br₂ / CHCl₃ / 0.25 h / Ambient temperature

2: NaH / tetrahydrofuran / 0.5 h / Ambient temperature

With bromine; sodium hydride; In tetrahydrofuran; chloroform;
DOI:10.1021/jm00391a037