4-benzyl-1-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)sulfanyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one

C23H23N5O2S — CID 42982467

About 4-benzyl-1-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)sulfanyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one

4-benzyl-1-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)sulfanyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one (PubChem CID 42982467) has the molecular formula C23H23N5O2S and a molecular weight of 433.54 g/mol. Its IUPAC name is 4-benzyl-1-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)sulfanyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one.

Molecular Properties

• Compound Name: 4-benzyl-1-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)sulfanyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
• PubChem CID: 42982467
• Molecular Formula: C23H23N5O2S
• Molecular Weight: 433.54 g/mol
• Exact Mass: 433.16
• IUPAC Name: 4-benzyl-1-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)sulfanyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
• SMILES: CC(Sc1nnc2n(Cc3ccccc3)c(=O)c3ccccc3n12)C(=O)N1CCCC1
• InChI: InChI=1S/C23H23N5O2S/c1-16(20(29)26-13-7-8-14-26)31-23-25-24-22-27(15-17-9-3-2-4-10-17)21(30)18-11-5-6-12-19(18)28(22)23/h2-6,9-12,16H,7-8,13-15H2,1H3
• InChIKey: SOKXEOKOBNZECD-UHFFFAOYSA-N
• XLogP: 3.20
• TPSA: 72.50 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	433.54
LogP ≤ 5	3.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-1-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)sulfanyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one?

The IUPAC name of 4-benzyl-1-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)sulfanyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one (CID 42982467) is 4-benzyl-1-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)sulfanyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one.

What is the SMILES notation for 4-benzyl-1-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)sulfanyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one?

The canonical SMILES for 4-benzyl-1-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)sulfanyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one is CC(Sc1nnc2n(Cc3ccccc3)c(=O)c3ccccc3n12)C(=O)N1CCCC1.

What is the InChIKey of 4-benzyl-1-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)sulfanyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one?

The InChIKey is SOKXEOKOBNZECD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N5O2S/c1-16(20(29)26-13-7-8-14-26)31-23-25-24-22-27(15-17-9-3-2-4-10-17)21(30)18-11-5-6-12-19(18)28(22)23/h2-6,9-12,16H,7-8,13-15H2,1H3.

What are the key properties of 4-benzyl-1-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)sulfanyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one?

4-benzyl-1-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)sulfanyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one has a molecular weight of 433.54 g/mol, XLogP of 3.20, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-benzyl-1-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)sulfanyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one is sourced from PubChem (CID 42982467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).