4-(1H-1,2,4-triazol-1-ylmethyl)benzonitrile

Base Information

• Chemical Name: 4-(1H-1,2,4-triazol-1-ylmethyl)benzonitrile
• CAS No.: 112809-25-3
• Molecular Formula: C10H8N4
• Molecular Weight: 184.2
• Hs Code.: 2933990090
• Nikkaji Number: J3.396.392K
• Pharos Ligand ID: QT8ZJ9TJ3YV9
• ChEMBL ID: CHEMBL1825020
• Mol file: 112809-25-3.mol

Synonyms:112809-25-3;4-(1H-1,2,4-triazol-1-ylmethyl)benzonitrile;4-(1H-1,2,4-Triazolylmethyl)benzonitrile;4-((1H-1,2,4-triazol-1-yl)methyl)benzonitrile;4-(1,2,4-triazol-1-ylmethyl)benzonitrile;CHEMBL1825020;4-[(1h-1,2,4-triazol-1-yl)methyl]benzonitrile;1-(4-cyanobenzyl)-1,2,4-triazole;Benzonitrile, 4-(1H-1,2,4-triazol-1-ylmethyl)-;4-[(1,2,4-triazol-1-yl)methyl]benzonitrile;4-(1H-1,2,4-triazol-1-ylmethyl) benzonitrile;4-(1H-1,2,4-Triazol-1-ylmethyl)-benzonitrile;YSWG017;SCHEMBL2285580;HQLYWHSJALKYOV-UHFFFAOYSA-N;BCP22604;BDBM50351859;C10 H8 N4;MFCD07368016;AKOS000198441;1-(4-cyano-benzyl)-1,2,4-triazole;AC-6806;CCG-357898;1-(4-cyanobenzyl)-1h-1,2,4-triazole;TS-02568;4-1-(1,2,4-triazolyl)methyl benzonitrile;A2276;CS-0170216;FT-0603758;FT-0648269;4-[(1,2,4-triazol-1-yl)methy]benzonitrile;4-[1-(1,2,4-triazolyl)methyl]-benzontrile;EN300-28861;4-[1-(1,2,4-triazolyl)-methyl-benzonitrile;F12210;4-(1h-1,2,4,-triazol-1-ylmethyl)benzonitrile;4-[1-(1,2,4-triazol-1-yl)methyl]benzonitrile;4-[1-(1,2,4-triazole-1-yl)methyl]benzonitrile;Benzonitrilo, 4-(1h-1,2,4-triazol-1-ilmetil)-;J-002843;Z235362259

Chemical Property of 4-(1H-1,2,4-triazol-1-ylmethyl)benzonitrile

Chemical Property:

• Appearance/Colour: White crystalline powder
• Vapor Pressure: 5.31E-07mmHg at 25°C
• Melting Point: 69-72 ºC
• Refractive Index: 1.642
• Boiling Point: 412.1 ºC at 760 mmHg
• PKA: 2.52±0.10(Predicted)
• Flash Point: 203 ºC
• PSA: 65.36000
• Density: 1.19 g/cm³
• LogP: 1.26718
• Storage Temp.: 2-8°C
• Solubility.: Chloroform (Slightly), Methanol (Slightly)
• XLogP3: 0.6
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 184.074896272
• Heavy Atom Count: 14
• Complexity: 224

Purity/Quality:

98.5%min ^*data from raw suppliers

4-(1H-1,2,4-Triazol-1-ylmethyl)benzonitrile ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xn
• Hazard Codes: Xn
• Statements: 10-20/21/22
• Safety Statements: 16-22-36/37/39

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC(=CC=C1CN2C=NC=N2)C#N
• Uses: 4-(1H-1,2,4-Triazol-1-ylmethyl)benzonitrile is an intermediate in the synthesis of Letrozole (L330100), an antineoplastic.

Technology Process of 4-(1H-1,2,4-triazol-1-ylmethyl)benzonitrile

There total 14 articles about 4-(1H-1,2,4-triazol-1-ylmethyl)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: 97.0%

1,2,4-Triazole (288-88-0) + 4-cyanobenzyl bromide (17201-43-3) → 4-((1H-1,2,4-triazole-1-yl)methyl)benzonitrile (112809-25-3)

Guidance literature:

With potassium carbonate; potassium iodide; In acetone; for 16h; Reflux;

DOI:10.3184/174751914X14007780679741

Reference yield: 84.51%

1,2,4-Triazole (288-88-0) + 4-cyanobenzyl chloride (874-86-2) → 4-((1H-1,2,4-triazole-1-yl)methyl)benzonitrile (112809-25-3)

Guidance literature:

With potassium carbonate; In acetone; at 60 ℃; for 5h; Concentration; Temperature;

Reference yield: 80.0%

(4-((1H-1,2,4-triazol-1-yl)methyl)phenyl)methanol (160388-56-7) → 4-((1H-1,2,4-triazole-1-yl)methyl)benzonitrile (112809-25-3)

Guidance literature:

With ammonium hydroxide; In tert-butyl alcohol; at 120 ℃; for 24h; under 7500.75 Torr; Sealed tube; Autoclave;

DOI:10.1016/j.chempr.2021.12.001

upstream raw materials:

1,2,4-Triazole

4-cyanobenzyl bromide

4-(1H-1,2,4-triazol-1-ylmethyl)benzonitrile hydrochloride

sodium triazole

Downstream raw materials:

4-(1H-1,2,4-triazol-1-ylmethyl)benzonitrile hydrochloride

4-[α-(4-cyano-phenyl)-1-(1,3,4-triazol-1-yl)-methyl]-benzonitrile

letrozol

4-((1H-1,2,4-triazol-1-yl)methyl)-N'-hydroxybenzimidamide

Refernces

• 1、 Bartling, Stephan,Beller, Matthias,Chandrashekhar, Vishwas G.,Jagadeesh, Rajenahally V.,Rabeah, Jabor,Rockstroh, Nils,Senthamarai, Thirusangumurugan. "A “universal” catalyst for aerobic oxidations to synthesize (hetero)aromatic aldehydes, ketones, esters, acids, nitriles, and amides". supporting information. p. 508 - 531. Retrieved 2022/02/11.
• 2、 -. "Method for continuously preparing letrozole intermediate 4-((1H-1,2,4-tri-1-zole)methyl) benzonitrile". Paragraph 0023; 0024; 0025; 0005. . Retrieved 2016/11/09.