1-[2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetyl]piperidine-4-carbonitrile

C20H20N6O2S — CID 49064076

About 1-[2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetyl]piperidine-4-carbonitrile

1-[2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetyl]piperidine-4-carbonitrile (PubChem CID 49064076) has the molecular formula C20H20N6O2S and a molecular weight of 408.49 g/mol. Its IUPAC name is 1-[2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetyl]piperidine-4-carbonitrile.

Molecular Properties

• Compound Name: 1-[2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetyl]piperidine-4-carbonitrile
• PubChem CID: 49064076
• Molecular Formula: C20H20N6O2S
• Molecular Weight: 408.49 g/mol
• Exact Mass: 408.14
• IUPAC Name: 1-[2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetyl]piperidine-4-carbonitrile
• SMILES: C=CCn1c(=O)c2ccccc2n2c(SCC(=O)N3CCC(C#N)CC3)nnc12
• InChI: InChI=1S/C20H20N6O2S/c1-2-9-25-18(28)15-5-3-4-6-16(15)26-19(25)22-23-20(26)29-13-17(27)24-10-7-14(12-21)8-11-24/h2-6,14H,1,7-11,13H2
• InChIKey: WIHLIKYAHCOQHR-UHFFFAOYSA-N
• XLogP: 2.08
• TPSA: 96.29 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	408.49
LogP ≤ 5	2.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetyl]piperidine-4-carbonitrile?

The IUPAC name of 1-[2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetyl]piperidine-4-carbonitrile (CID 49064076) is 1-[2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetyl]piperidine-4-carbonitrile.

What is the SMILES notation for 1-[2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetyl]piperidine-4-carbonitrile?

The canonical SMILES for 1-[2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetyl]piperidine-4-carbonitrile is C=CCn1c(=O)c2ccccc2n2c(SCC(=O)N3CCC(C#N)CC3)nnc12.

What is the InChIKey of 1-[2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetyl]piperidine-4-carbonitrile?

The InChIKey is WIHLIKYAHCOQHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N6O2S/c1-2-9-25-18(28)15-5-3-4-6-16(15)26-19(25)22-23-20(26)29-13-17(27)24-10-7-14(12-21)8-11-24/h2-6,14H,1,7-11,13H2.

What are the key properties of 1-[2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetyl]piperidine-4-carbonitrile?

1-[2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetyl]piperidine-4-carbonitrile has a molecular weight of 408.49 g/mol, XLogP of 2.08, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetyl]piperidine-4-carbonitrile is sourced from PubChem (CID 49064076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).