1-[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one

C24H24N6O4S2 — CID 5240331

About 1-[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one

1-[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one (PubChem CID 5240331) has the molecular formula C24H24N6O4S2 and a molecular weight of 524.63 g/mol. Its IUPAC name is 1-[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one.

Molecular Properties

• Compound Name: 1-[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
• PubChem CID: 5240331
• Molecular Formula: C24H24N6O4S2
• Molecular Weight: 524.63 g/mol
• Exact Mass: 524.13
• IUPAC Name: 1-[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
• SMILES: C=CCn1c(=O)c2ccccc2n2c(SCC(=O)N3CCN(S(=O)(=O)c4ccccc4)CC3)nnc12
• InChI: InChI=1S/C24H24N6O4S2/c1-2-12-29-22(32)19-10-6-7-11-20(19)30-23(29)25-26-24(30)35-17-21(31)27-13-15-28(16-14-27)36(33,34)18-8-4-3-5-9-18/h2-11H,1,12-17H2
• InChIKey: LPSMLHIYBMDUDL-UHFFFAOYSA-N
• XLogP: 1.86
• TPSA: 109.88 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.63
LogP ≤ 5	1.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one?

The IUPAC name of 1-[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one (CID 5240331) is 1-[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one.

What is the SMILES notation for 1-[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one?

The canonical SMILES for 1-[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one is C=CCn1c(=O)c2ccccc2n2c(SCC(=O)N3CCN(S(=O)(=O)c4ccccc4)CC3)nnc12.

What is the InChIKey of 1-[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one?

The InChIKey is LPSMLHIYBMDUDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N6O4S2/c1-2-12-29-22(32)19-10-6-7-11-20(19)30-23(29)25-26-24(30)35-17-21(31)27-13-15-28(16-14-27)36(33,34)18-8-4-3-5-9-18/h2-11H,1,12-17H2.

What are the key properties of 1-[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one?

1-[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one has a molecular weight of 524.63 g/mol, XLogP of 1.86, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one is sourced from PubChem (CID 5240331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).