2-Methylsulfanyl-7-Propyl-6-[[4-[2-(2H-Tetrazol-5-Yl)Phenyl]Phenyl]Methyl]-1H-[1,2,4]Triazolo[1,5-a]Pyrimidin-5-One
[CAS# 168152-79-2]

Identification

• Name: 2-Methylsulfanyl-7-Propyl-6-[[4-[2-(2H-Tetrazol-5-Yl)Phenyl]Phenyl]Methyl]-1H-[1,2,4]Triazolo[1,5-a]Pyrimidin-5-One
• Synonyms: 2-(Methylthio)-7-Propyl-6-[[4-[2-(2H-Tetrazol-5-Yl)Phenyl]Phenyl]Methyl]-1H-[1,2,4]Triazolo[1,5-A]Pyrimidin-5-One; 2-(Methylthio)-7-Propyl-6-[4-[2-(2H-Tetrazol-5-Yl)Phenyl]Benzyl]-1H-[1,2,4]Triazolo[1,5-A]Pyrimidin-5-One; 2-Methylsulfanyl-7-Propyl-6-[[4-[2-(2H-1,2,3,4-Tetrazol-5-Yl)Phenyl]Phenyl]Methyl]-1H-[1,2,4]Triazolo[1,5-A]Pyrimidin-5-One
• Molecular Formula: C₂₃H₂₂N₈OS
• Molecular Weight: 458.54
• CAS Registry Number: 168152-79-2
• SMILES: C3=C(CC2=C(N1NC(=NC1=NC2=O)SC)CCC)C=CC(=C3)C4=CC=CC=C4C5=N[NH]N=N5
• InChI: 1S/C23H22N8OS/c1-3-6-19-18(21(32)24-22-25-23(33-2)28-31(19)22)13-14-9-11-15(12-10-14)16-7-4-5-8-17(16)20-26-29-30-27-20/h4-5,7-12H,3,6,13H2,1-2H3,(H,24,25,28,32)(H,26,27,29,30)
• InChIKey: KRANGOAYFRQERZ-UHFFFAOYSA-N

Properties

• Density: 1.462g/cm³ (Cal.)
• Boiling point: 680.678°C at 760 mmHg (Cal.)
• Flash point: 365.461°C (Cal.)