1-[2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethyl]pyrrolidin-2-one

C16H19N5OS — CID 78883186

About 1-[2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethyl]pyrrolidin-2-one

1-[2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethyl]pyrrolidin-2-one (PubChem CID 78883186) has the molecular formula C16H19N5OS and a molecular weight of 329.43 g/mol. Its IUPAC name is 1-[2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethyl]pyrrolidin-2-one.

Molecular Properties

• Compound Name: 1-[2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethyl]pyrrolidin-2-one
• PubChem CID: 78883186
• Molecular Formula: C16H19N5OS
• Molecular Weight: 329.43 g/mol
• Exact Mass: 329.13
• IUPAC Name: 1-[2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethyl]pyrrolidin-2-one
• SMILES: C=CCn1c(SCCN2CCCC2=O)nnc1-c1ccncc1
• InChI: InChI=1S/C16H19N5OS/c1-2-9-21-15(13-5-7-17-8-6-13)18-19-16(21)23-12-11-20-10-3-4-14(20)22/h2,5-8H,1,3-4,9-12H2
• InChIKey: FTTWLMZXJLRKAW-UHFFFAOYSA-N
• XLogP: 2.24
• TPSA: 63.91 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	329.43
LogP ≤ 5	2.24
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-[2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethyl]pyrrolidin-2-one?

The IUPAC name of 1-[2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethyl]pyrrolidin-2-one (CID 78883186) is 1-[2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethyl]pyrrolidin-2-one.

What is the SMILES notation for 1-[2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethyl]pyrrolidin-2-one?

The canonical SMILES for 1-[2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethyl]pyrrolidin-2-one is C=CCn1c(SCCN2CCCC2=O)nnc1-c1ccncc1.

What is the InChIKey of 1-[2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethyl]pyrrolidin-2-one?

The InChIKey is FTTWLMZXJLRKAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N5OS/c1-2-9-21-15(13-5-7-17-8-6-13)18-19-16(21)23-12-11-20-10-3-4-14(20)22/h2,5-8H,1,3-4,9-12H2.

What are the key properties of 1-[2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethyl]pyrrolidin-2-one?

1-[2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethyl]pyrrolidin-2-one has a molecular weight of 329.43 g/mol, XLogP of 2.24, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethyl]pyrrolidin-2-one is sourced from PubChem (CID 78883186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).