2-(3-Phenyl-1H-1,2,4-triazol-5-yl)benzonitrile

Base Information

• Chemical Name: 2-(3-Phenyl-1H-1,2,4-triazol-5-yl)benzonitrile
• CAS No.: 130407-96-4
• Molecular Formula: C15H10N4
• Molecular Weight: 246.2667
• DSSTox Substance ID: DTXSID10564284
• Wikidata: Q82448945
• Mol file: 130407-96-4.mol

Synonyms:2-(3-Phenyl-1H-1,2,4-triazol-5-yl)benzonitrile;130407-96-4;DTXSID10564284

Chemical Property of 2-(3-Phenyl-1H-1,2,4-triazol-5-yl)benzonitrile

Chemical Property:

• PSA: 65.36000
• LogP: 3.01038
• Storage Temp.: 2-8°C
• XLogP3: 3
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 246.090546336
• Heavy Atom Count: 19
• Complexity: 341

Purity/Quality:

85.0-99.8% ^*data from raw suppliers

2-(3-Phenyl-1H-1,2,4-triazol-5-yl)benzonitrile 95+% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC=C(C=C1)C2=NNC(=N2)C3=CC=CC=C3C#N

Technology Process of 2-(3-Phenyl-1H-1,2,4-triazol-5-yl)benzonitrile

There total 4 articles about 2-(3-Phenyl-1H-1,2,4-triazol-5-yl)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: 99.0%

3-phenyl-s-triazolo[3,4-a]phthalazine (70591-70-7) → 2-(5-Phenyl-2H-[1,2,4]triazol-3-yl)-benzonitrile (130407-96-4)

Guidance literature:

With sodium methylate; In methanol;

DOI:10.1021/jm00105a044

Reference yield:

benzaldehyde (1-phthalazine)hydrazone (67073-46-5) → 2-(5-Phenyl-2H-[1,2,4]triazol-3-yl)-benzonitrile (130407-96-4)

Guidance literature:

Multi-step reaction with 2 steps

1: 99 percent / NaOAc, Br₂ / acetic acid / 90 °C

2: 99 percent / NaOMe / methanol

With bromine; sodium methylate; sodium acetate; In methanol; acetic acid;

DOI:10.1021/jm00105a044

Reference yield:

hydralazine hydrochloride (304-20-1) → 2-(5-Phenyl-2H-[1,2,4]triazol-3-yl)-benzonitrile (130407-96-4)

Guidance literature:

Multi-step reaction with 3 steps

1: 100 percent / methanol / Heating

2: 99 percent / NaOAc, Br₂ / acetic acid / 90 °C

3: 99 percent / NaOMe / methanol

With bromine; sodium methylate; sodium acetate; In methanol; acetic acid;

DOI:10.1021/jm00105a044

upstream raw materials:

3-phenyl-s-triazolo[3,4-a]phthalazine

benzaldehyde (1-phthalazine)hydrazone

hydralazine hydrochloride

benzaldehyde

Downstream raw materials:

2-(5-Phenyl-2H-[1,2,4]triazol-3-yl)-benzamide