1-(3-methylbut-2-enylsulfanyl)-4-(3-methylbutyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one

C19H24N4OS — CID 7713424

About 1-(3-methylbut-2-enylsulfanyl)-4-(3-methylbutyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one

1-(3-methylbut-2-enylsulfanyl)-4-(3-methylbutyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one (PubChem CID 7713424) has the molecular formula C19H24N4OS and a molecular weight of 356.50 g/mol. Its IUPAC name is 1-(3-methylbut-2-enylsulfanyl)-4-(3-methylbutyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one.

Molecular Properties

• Compound Name: 1-(3-methylbut-2-enylsulfanyl)-4-(3-methylbutyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
• PubChem CID: 7713424
• Molecular Formula: C19H24N4OS
• Molecular Weight: 356.50 g/mol
• Exact Mass: 356.17
• IUPAC Name: 1-(3-methylbut-2-enylsulfanyl)-4-(3-methylbutyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
• SMILES: CC(C)=CCSc1nnc2n(CCC(C)C)c(=O)c3ccccc3n12
• InChI: InChI=1S/C19H24N4OS/c1-13(2)9-11-22-17(24)15-7-5-6-8-16(15)23-18(22)20-21-19(23)25-12-10-14(3)4/h5-8,10,13H,9,11-12H2,1-4H3
• InChIKey: GZCSCMRRZBVZNZ-UHFFFAOYSA-N
• XLogP: 4.15
• TPSA: 52.19 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	356.50
LogP ≤ 5	4.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(3-methylbut-2-enylsulfanyl)-4-(3-methylbutyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one?

The IUPAC name of 1-(3-methylbut-2-enylsulfanyl)-4-(3-methylbutyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one (CID 7713424) is 1-(3-methylbut-2-enylsulfanyl)-4-(3-methylbutyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one.

What is the SMILES notation for 1-(3-methylbut-2-enylsulfanyl)-4-(3-methylbutyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one?

The canonical SMILES for 1-(3-methylbut-2-enylsulfanyl)-4-(3-methylbutyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one is CC(C)=CCSc1nnc2n(CCC(C)C)c(=O)c3ccccc3n12.

What is the InChIKey of 1-(3-methylbut-2-enylsulfanyl)-4-(3-methylbutyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one?

The InChIKey is GZCSCMRRZBVZNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N4OS/c1-13(2)9-11-22-17(24)15-7-5-6-8-16(15)23-18(22)20-21-19(23)25-12-10-14(3)4/h5-8,10,13H,9,11-12H2,1-4H3.

What are the key properties of 1-(3-methylbut-2-enylsulfanyl)-4-(3-methylbutyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one?

1-(3-methylbut-2-enylsulfanyl)-4-(3-methylbutyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one has a molecular weight of 356.50 g/mol, XLogP of 4.15, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-methylbut-2-enylsulfanyl)-4-(3-methylbutyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one is sourced from PubChem (CID 7713424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).