4-butyl-1-(5-methyl-2-oxooxolan-3-yl)sulfanyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one

C18H20N4O3S — CID 42890147

About 4-butyl-1-(5-methyl-2-oxooxolan-3-yl)sulfanyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one

4-butyl-1-(5-methyl-2-oxooxolan-3-yl)sulfanyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one (PubChem CID 42890147) has the molecular formula C18H20N4O3S and a molecular weight of 372.45 g/mol. Its IUPAC name is 4-butyl-1-(5-methyl-2-oxooxolan-3-yl)sulfanyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one.

Molecular Properties

• Compound Name: 4-butyl-1-(5-methyl-2-oxooxolan-3-yl)sulfanyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
• PubChem CID: 42890147
• Molecular Formula: C18H20N4O3S
• Molecular Weight: 372.45 g/mol
• Exact Mass: 372.13
• IUPAC Name: 4-butyl-1-(5-methyl-2-oxooxolan-3-yl)sulfanyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
• SMILES: CCCCn1c(=O)c2ccccc2n2c(SC3CC(C)OC3=O)nnc12
• InChI: InChI=1S/C18H20N4O3S/c1-3-4-9-21-15(23)12-7-5-6-8-13(12)22-17(21)19-20-18(22)26-14-10-11(2)25-16(14)24/h5-8,11,14H,3-4,9-10H2,1-2H3
• InChIKey: HSEJILYLKNHCLU-UHFFFAOYSA-N
• XLogP: 2.64
• TPSA: 78.49 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	372.45
LogP ≤ 5	2.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 4-butyl-1-(5-methyl-2-oxooxolan-3-yl)sulfanyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one (CID 42890147) is 4-butyl-1-(5-methyl-2-oxooxolan-3-yl)sulfanyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one.

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

The canonical SMILES for 4-butyl-1-(5-methyl-2-oxooxolan-3-yl)sulfanyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one is CCCCn1c(=O)c2ccccc2n2c(SC3CC(C)OC3=O)nnc12.

What is the InChIKey of 4-butyl-1-(5-methyl-2-oxooxolan-3-yl)sulfanyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one?

The InChIKey is HSEJILYLKNHCLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O3S/c1-3-4-9-21-15(23)12-7-5-6-8-13(12)22-17(21)19-20-18(22)26-14-10-11(2)25-16(14)24/h5-8,11,14H,3-4,9-10H2,1-2H3.

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

4-butyl-1-(5-methyl-2-oxooxolan-3-yl)sulfanyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one has a molecular weight of 372.45 g/mol, XLogP of 2.64, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-butyl-1-(5-methyl-2-oxooxolan-3-yl)sulfanyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one is sourced from PubChem (CID 42890147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).