6-(1H-1,2,4-Triazol-1-yl)-7H-purine

Base Information

• Chemical Name: 6-(1H-1,2,4-Triazol-1-yl)-7H-purine
• CAS No.: 165546-19-0
• Molecular Formula: C7H5 N7
• Molecular Weight: 187.1615
• DSSTox Substance ID: DTXSID70435608
• Wikidata: Q82250655
• Mol file: 165546-19-0.mol

Synonyms:165546-19-0;6-(1H-1,2,4-Triazol-1-yl)-7H-purine;6-(1,2,4-triazol-1-yl)-7H-purine;6-(1H-1,2,4-Triazol-1-yl)-9H-purine;SCHEMBL3776995;DTXSID70435608;AKOS013124645

Chemical Property of 6-(1H-1,2,4-Triazol-1-yl)-7H-purine

Chemical Property:

• Boiling Point: 619.3±58.0 °C(Predicted)
• PKA: 7.85±0.10(Predicted)
• PSA: 85.17000
• Density: 1.89±0.1 g/cm3(Predicted)
• LogP: -0.06640
• XLogP3: 0.2
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 1
• Exact Mass: 187.06064319
• Heavy Atom Count: 14
• Complexity: 210

Purity/Quality:

97% ^*data from raw suppliers

6-(1,2,4-TRIAZOL-1YL)-PURINE 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=NC2=C(N1)C(=NC=N2)N3C=NC=N3

Technology Process of 6-(1H-1,2,4-Triazol-1-yl)-7H-purine

There total 1 articles about 6-(1H-1,2,4-Triazol-1-yl)-7H-purine 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: 86.0%

1,2,4-Triazole (288-88-0) + 6-chloropurine (87-42-3) → 6-[1,2,4]Triazol-1-yl-9H-purine (165546-19-0)

Guidance literature:

at 150 ℃;

DOI:10.1021/jm00014a011

Reference yield: 66.0%

6-[1,2,4]Triazol-1-yl-9H-purine (165546-19-0) + (S)-1-(diphenylmethyl)-4-(2,3-epoxypropyl)piperazine (111452-75-6) → (S)-1-(4-Benzhydryl-piperazin-1-yl)-3-(6-[1,2,4]triazol-1-yl-purin-9-yl)-propan-2-ol

Guidance literature:

With tetrabutyl ammonium fluoride; In tetrahydrofuran; N,N-dimethyl-formamide; for 4h; Heating;

DOI:10.1021/jm00014a011

Reference yield:

6-[1,2,4]Triazol-1-yl-9H-purine (165546-19-0) → 1-(4-Benzhydryl-piperazin-1-yl)-3-(6-[1,2,4]triazol-1-yl-purin-9-yl)-propan-2-ol

Guidance literature:

Multi-step reaction with 2 steps

1: triphenylphosphine, DEAD / tetrahydrofuran / 3 h / 0 °C

2: ethanol / 3 h / Heating

With triphenylphosphine; diethylazodicarboxylate; In tetrahydrofuran; ethanol;

DOI:10.1021/jm00014a011

upstream raw materials:

1,2,4-Triazole

6-chloropurine