7-bromo-3-[2-[3-[(4-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]ethyl]-9-pentyl-6H-[1,2,4]triazolo[4,3-a]purin-5-one

C22H22BrClN8O2 — CID 25060445

About 7-bromo-3-[2-[3-[(4-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]ethyl]-9-pentyl-6H-[1,2,4]triazolo[4,3-a]purin-5-one

7-bromo-3-[2-[3-[(4-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]ethyl]-9-pentyl-6H-[1,2,4]triazolo[4,3-a]purin-5-one (PubChem CID 25060445) has the molecular formula C22H22BrClN8O2 and a molecular weight of 545.83 g/mol. Its IUPAC name is 7-bromo-3-[2-[3-[(4-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]ethyl]-9-pentyl-6H-[1,2,4]triazolo[4,3-a]purin-5-one.

Molecular Properties

• Compound Name: 7-bromo-3-[2-[3-[(4-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]ethyl]-9-pentyl-6H-[1,2,4]triazolo[4,3-a]purin-5-one
• PubChem CID: 25060445
• Molecular Formula: C22H22BrClN8O2
• Molecular Weight: 545.83 g/mol
• Exact Mass: 544.07
• IUPAC Name: 7-bromo-3-[2-[3-[(4-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]ethyl]-9-pentyl-6H-[1,2,4]triazolo[4,3-a]purin-5-one
• SMILES: CCCCCn1c2nc(Br)[nH]c2c(=O)n2c(CCc3nc(Cc4ccc(Cl)cc4)no3)nnc12
• InChI: InChI=1S/C22H22BrClN8O2/c1-2-3-4-11-31-19-18(26-21(23)27-19)20(33)32-16(28-29-22(31)32)9-10-17-25-15(30-34-17)12-13-5-7-14(24)8-6-13/h5-8H,2-4,9-12H2,1H3,(H,26,27)
• InChIKey: YDRNPPLDESUIPV-UHFFFAOYSA-N
• XLogP: 4.13
• TPSA: 119.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.83
LogP ≤ 5	4.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-bromo-3-[2-[3-[(4-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]ethyl]-9-pentyl-6H-[1,2,4]triazolo[4,3-a]purin-5-one?

The IUPAC name of 7-bromo-3-[2-[3-[(4-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]ethyl]-9-pentyl-6H-[1,2,4]triazolo[4,3-a]purin-5-one (CID 25060445) is 7-bromo-3-[2-[3-[(4-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]ethyl]-9-pentyl-6H-[1,2,4]triazolo[4,3-a]purin-5-one.

What is the SMILES notation for 7-bromo-3-[2-[3-[(4-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]ethyl]-9-pentyl-6H-[1,2,4]triazolo[4,3-a]purin-5-one?

The canonical SMILES for 7-bromo-3-[2-[3-[(4-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]ethyl]-9-pentyl-6H-[1,2,4]triazolo[4,3-a]purin-5-one is CCCCCn1c2nc(Br)[nH]c2c(=O)n2c(CCc3nc(Cc4ccc(Cl)cc4)no3)nnc12.

What is the InChIKey of 7-bromo-3-[2-[3-[(4-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]ethyl]-9-pentyl-6H-[1,2,4]triazolo[4,3-a]purin-5-one?

The InChIKey is YDRNPPLDESUIPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22BrClN8O2/c1-2-3-4-11-31-19-18(26-21(23)27-19)20(33)32-16(28-29-22(31)32)9-10-17-25-15(30-34-17)12-13-5-7-14(24)8-6-13/h5-8H,2-4,9-12H2,1H3,(H,26,27).

What are the key properties of 7-bromo-3-[2-[3-[(4-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]ethyl]-9-pentyl-6H-[1,2,4]triazolo[4,3-a]purin-5-one?

7-bromo-3-[2-[3-[(4-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]ethyl]-9-pentyl-6H-[1,2,4]triazolo[4,3-a]purin-5-one has a molecular weight of 545.83 g/mol, XLogP of 4.13, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 7-bromo-3-[2-[3-[(4-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]ethyl]-9-pentyl-6H-[1,2,4]triazolo[4,3-a]purin-5-one is sourced from PubChem (CID 25060445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).