3-Phenyl-3H-[1,2,3]triazolo[4,5-d]pyrimidine

Base Information

• Chemical Name: 3-Phenyl-3H-[1,2,3]triazolo[4,5-d]pyrimidine
• CAS No.: 73112-02-4
• Molecular Formula: C10H7N5
• Molecular Weight: 197.199
• DSSTox Substance ID: DTXSID80501262
• Nikkaji Number: J455.443D
• Mol file: 73112-02-4.mol

Synonyms:73112-02-4;3-Phenyl-3H-[1,2,3]triazolo[4,5-d]pyrimidine;SCHEMBL4927729;DTXSID80501262

Chemical Property of 3-Phenyl-3H-[1,2,3]triazolo[4,5-d]pyrimidine

Chemical Property:

• XLogP3: 1.4
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 197.07014524
• Heavy Atom Count: 15
• Complexity: 216

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: C1=CC=C(C=C1)N2C3=NC=NC=C3N=N2

Technology Process of 3-Phenyl-3H-[1,2,3]triazolo[4,5-d]pyrimidine

There total 17 articles about 3-Phenyl-3H-[1,2,3]triazolo[4,5-d]pyrimidine 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: 50.0%

Octanal (124-13-0) + 6-benzoyl-6,7-dihydro-5-methyl-3-phenyl-3H-1,2,3-triazolo<4,5-d>pyrimidine-7-carbonitrile (116944-04-8) → 3-phenyl-3H-[1,2,3]triazolo-[4,5-d]pyrimidine (73112-02-4) + (+/-)-benzoic acid 1-cyano-octyl ester (115393-18-5) + α-heptyl-5-methyl-3-phenyl-3H-1,2,3-triazolo<4,5-d>pyrimidin-7-ylmethyl benzoate (141210-13-1)

Guidance literature:

With sodium hydride; In tetrahydrofuran; for 0.5h; Heating;

DOI:10.1248/cpb.40.513

Reference yield: 44.0%

6-benzoyl-6,7-dihydro-3-phenyl-3H-1,2,3-triazolo<4,5-d>pyrimidine-7-carbonitrile (116944-02-6) → benzoic acid methyl ester (93-58-3,5705-52-2,80226-58-0) + 3-phenyl-3H-[1,2,3]triazolo-[4,5-d]pyrimidine (73112-02-4) + α-benzamido-5-methoxymethyleneamino-1-phenyl-1H-1,2,3-triazole-4-acetonitrile

Guidance literature:

With sodium hydroxide; In methanol; at 0 ℃; for 0.0833333h;

DOI:10.1248/cpb.40.513

Reference yield: 43.0%

methanol (67-56-1) + 6-benzoyl-6,7-dihydro-3-phenyl-3H-1,2,3-triazolo<4,5-d>pyrimidine-7-carbonitrile (116944-02-6) → benzoic acid methyl ester (93-58-3,5705-52-2,80226-58-0) + 3-phenyl-3H-[1,2,3]triazolo-[4,5-d]pyrimidine (73112-02-4) + α-benzamido-5-methoxymethyleneamino-1-phenyl-1H-1,2,3-triazole-4-acetonitrile

Guidance literature:

With sodium hydroxide; at 0 ℃; for 0.0833333h;

DOI:10.1248/cpb.40.513

upstream raw materials:

methanol

6-benzoyl-6,7-dihydro-3-phenyl-3H-1,2,3-triazolo<4,5-d>pyrimidine-7-carbonitrile

n-butyllithium

5-Iodo-3-phenyl-3H-1,2,3-triazolo<4,5-d>pyrimidine

Downstream raw materials:

5-Ethyl-6-methyl-3-phenyl-3H-1,2,3-triazolo<4,5-b>pyridine

3-Phenyl-3,5,6,7-tetrahydrocyclopenta1,2,3-triazolo<4,5-b>pyridine

3-phenyl-5,6,7,8-tetrahydro-3H-[1,2,3]triazolo[4,5-b]quinoline

4-(3-phenyl-3H-1,2,3-triazolo<4,5-d>-pyrimidin-7-yl)quinazoline