1-[(5-butyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-4-(3-methoxypropyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one

C20H24N6O3S — CID 60565048

About 1-[(5-butyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-4-(3-methoxypropyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one

1-[(5-butyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-4-(3-methoxypropyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one (PubChem CID 60565048) has the molecular formula C20H24N6O3S and a molecular weight of 428.52 g/mol. Its IUPAC name is 1-[(5-butyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-4-(3-methoxypropyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one.

Molecular Properties

• Compound Name: 1-[(5-butyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-4-(3-methoxypropyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
• PubChem CID: 60565048
• Molecular Formula: C20H24N6O3S
• Molecular Weight: 428.52 g/mol
• Exact Mass: 428.16
• IUPAC Name: 1-[(5-butyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-4-(3-methoxypropyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
• SMILES: CCCCc1nc(CSc2nnc3n(CCCOC)c(=O)c4ccccc4n23)no1
• InChI: InChI=1S/C20H24N6O3S/c1-3-4-10-17-21-16(24-29-17)13-30-20-23-22-19-25(11-7-12-28-2)18(27)14-8-5-6-9-15(14)26(19)20/h5-6,8-9H,3-4,7,10-13H2,1-2H3
• InChIKey: NCDMKBPFOMYAMR-UHFFFAOYSA-N
• XLogP: 3.10
• TPSA: 100.34 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	428.52
LogP ≤ 5	3.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(5-butyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-4-(3-methoxypropyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one?

The IUPAC name of 1-[(5-butyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-4-(3-methoxypropyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one (CID 60565048) is 1-[(5-butyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-4-(3-methoxypropyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one.

What is the SMILES notation for 1-[(5-butyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-4-(3-methoxypropyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one?

The canonical SMILES for 1-[(5-butyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-4-(3-methoxypropyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one is CCCCc1nc(CSc2nnc3n(CCCOC)c(=O)c4ccccc4n23)no1.

What is the InChIKey of 1-[(5-butyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-4-(3-methoxypropyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one?

The InChIKey is NCDMKBPFOMYAMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N6O3S/c1-3-4-10-17-21-16(24-29-17)13-30-20-23-22-19-25(11-7-12-28-2)18(27)14-8-5-6-9-15(14)26(19)20/h5-6,8-9H,3-4,7,10-13H2,1-2H3.

What are the key properties of 1-[(5-butyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-4-(3-methoxypropyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one?

1-[(5-butyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-4-(3-methoxypropyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one has a molecular weight of 428.52 g/mol, XLogP of 3.10, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(5-butyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-4-(3-methoxypropyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one is sourced from PubChem (CID 60565048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).