4-methyl-5-phenyl-1H-1,2,3-triazole

Base Information

• Chemical Name: 4-methyl-5-phenyl-1H-1,2,3-triazole
• CAS No.: 55324-06-6
• Molecular Formula: C9H9N3
• Molecular Weight: 159.191
• ChEMBL ID: CHEMBL2146497
• DSSTox Substance ID: DTXSID90480473
• Nikkaji Number: J3.602.396A,J3.529.205E
• Wikidata: Q82315255
• Mol file: 55324-06-6.mol

Synonyms:55324-06-6;4-methyl-5-phenyl-1H-1,2,3-triazole;4-Methyl-5-phenyl-2H-1,2,3-triazole;4-methyl-5-phenyl-1,2,3-triazole;4-methyl-5-phenyl-2H-triazole;SCHEMBL2387037;CHEMBL2146497;SCHEMBL10166458;DTXSID90480473;BOGNPBISACKTBA-UHFFFAOYSA-N;EN300-734281

Chemical Property of 4-methyl-5-phenyl-1H-1,2,3-triazole

Chemical Property:

• PSA: 41.57000
• LogP: 1.78010
• XLogP3: 1.7
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 159.079647300
• Heavy Atom Count: 12
• Complexity: 143

Purity/Quality:

4-Methyl-5-phenyl-1H-1,2,3-triazole ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: CC1=NNN=C1C2=CC=CC=C2

Technology Process of 4-methyl-5-phenyl-1H-1,2,3-triazole

There total 6 articles about 4-methyl-5-phenyl-1H-1,2,3-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: 89.0%

1-phenyl-propan-1-one (93-55-0) → 4-methyl-5-phenyl-1H-1,2,3-triazole (55324-06-6)

Guidance literature:

With 4-nitrophenyl azide; ammonium acetate; In N,N-dimethyl-formamide; at 80 ℃; for 12h; regiospecific reaction;

DOI:10.1039/c6cc03744e

Reference yield: 56.0%

diphenyl phosphoryl azide (26386-88-9) + 1-phenyl-propan-1-one (93-55-0) → 4-methyl-5-phenyl-1H-1,2,3-triazole (55324-06-6) + Phosphoric acid diphenyl ester (Z)-1-phenyl-propenyl ester (88875-37-0)

Guidance literature:

With lithium diisopropyl amide; In tetrahydrofuran; -70 deg C, 3 h; 0 deg C, 2 h; RT, 14 h;

Reference yield:

1-benzoylethylidenetriphenylphosphorane (1450-07-3) → 4-methyl-5-phenyl-1H-1,2,3-triazole (55324-06-6) + Triphenylphosphine oxide (791-28-6)

Guidance literature:

With ethanol; Yield given. Multistep reaction. Yields of byproduct given; 1) CH₂Cl₂, r.t., 10 h., 2) reflux, 4 h.;

DOI:10.1007/BF00561359

upstream raw materials:

phenyllithium

propiononitrile

diphenyl phosphoryl azide

1-phenyl-propan-1-one