1-Phenyl-1H-1,2,4-triazole

Base Information

• Chemical Name: 1-Phenyl-1H-1,2,4-triazole
• CAS No.: 13423-60-4
• Molecular Formula: C8H7 N3
• Molecular Weight: 145.164
• Hs Code.: 2933998090
• NSC Number: 609753
• DSSTox Substance ID: DTXSID70158603
• Nikkaji Number: J36.547E
• Wikidata: Q27118064
• Metabolomics Workbench ID: 56098
• ChEMBL ID: CHEMBL529209
• Mol file: 13423-60-4.mol

Synonyms:1-Phenyl-1H-1,2,4-triazole;13423-60-4;1-phenyl-1,2,4-triazole;1H-1,2,4-Triazole, 1-phenyl-;1-phenyl-1H-[1,2,4]triazole;TCMDC-124291;BRN 0116495;CHEBI:38967;5-26-01-00147 (Beilstein Handbook Reference);NSC609753;CHEMBL529209;SCHEMBL1009561;1-Phenyl-1, 2, 4-triazole;DTXSID70158603;CS-D0491;MFCD01076193;AKOS006275564;NSC-609753;DS-16235;LS-156088;FT-0750329;EN300-124936;Y10504;A887939;1H-1,2,4-Triazole,1-phenyl-(6CI,7CI,8CI,9CI);Q27118064;Z1198156169

Chemical Property of 1-Phenyl-1H-1,2,4-triazole

Chemical Property:

• Vapor Pressure: 0.00184mmHg at 25°C
• Melting Point: 47 °C
• Boiling Point: 292.3°Cat760mmHg
• PKA: 2.32±0.10(Predicted)
• Flash Point: 130.6°C
• PSA: 30.71000
• Density: 1.16g/cm³
• LogP: 1.26730
• Storage Temp.: Sealed in dry,Room Temperature
• XLogP3: 1.7
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 145.063997236
• Heavy Atom Count: 11
• Complexity: 121

Purity/Quality:

NLT 98% ^*data from raw suppliers

1-Phenyl-1H-1,2,4-triazole 95% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

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

Technology Process of 1-Phenyl-1H-1,2,4-triazole

There total 26 articles about 1-Phenyl-1H-1,2,4-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: 99.0%

1,2,4-Triazole (288-88-0) + iodobenzene (591-50-4) → 1-phenyl-1H-1,2,4-triazole (13423-60-4)

Guidance literature:

With copper(l) iodide; potassium carbonate; L-proline; PS[DMVBIM][Pro]; In dimethyl sulfoxide; at 120 ℃; for 60h;

DOI:10.1021/ja073633n

Reference yield: 98.0%

1,2,4-Triazole (288-88-0) + bromobenzene (108-86-1,52753-63-6) → 1-phenyl-1H-1,2,4-triazole (13423-60-4)

Guidance literature:

With copper(l) iodide; potassium carbonate; heptakis(6-amino-6-deoxy)-β-cyclodextrin; In dimethyl sulfoxide; at 110 ℃; for 24h; Sealed tube;

DOI:10.1021/jo801811w

Reference yield: 96.0%

1,2,4-Triazole (288-88-0) + phenylboronic acid (98-80-6) → 1-phenyl-1H-1,2,4-triazole (13423-60-4)

Guidance literature:

With C₂₀H₂₈CuN₄O₄⁽²⁺⁾*2Cl₄Cu^(2-)*C₂₂H₃₆CuN₄O₆⁽²⁺⁾; In methanol; at 20 ℃; for 22h; Schlenk technique;

DOI:10.1039/c8ob02254b

upstream raw materials:

1-phenylurazole

formamide

phenylhydrazine

2-formyl-1-phenylhydrazine

Downstream raw materials:

Phenyl-(2-phenyl-2H-[1,2,4]triazol-3-yl)-methanone

anhydro-2,7-diphenyl-1-hydroxy-3-oxopyrrolo<1,2-d>-1,2,4-triazolium hydroxide

5-thiomethyl-1-phenyl-1,2,4-triazole

1-phenyl-1,2,4,-triazole-5-carboxylic acid lithium salt

Refernces

• 1、 Jia, Xuefeng,Peng, Pai. "N, O-Bidentate ligand-tunable copper(II) complexes as a catalyst for Chan-Lam coupling reactions of arylboronic acids with 1 H-imidazole derivatives". . p. 8984 - 8988. Retrieved 2018.
• 2、 Liu, Chengxin,Cui, Jin,Wang, Yufang,Zhang, Mingjie. "A novel two-dimensional metal-organic framework as a recyclable heterogeneous catalyst for the dehydrogenative oxidation of alcohol and theN-arylation of azole compounds". . p. 11739 - 11744. Retrieved 2021/03/31.
• 3、 Zhang, Maoyuan,Xu, Zengbing,Shi, Dabin. "Cu(I)–N-heterocyclic carbene-catalyzed base free C–N bond formation of arylboronic acids with amines and azoles". . . Retrieved 2020/12/25.