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

C22H21N5O2S — CID 8751334

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

1-[4-[2-[(4-prop-2-enyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]phenyl]pyrrolidin-2-one (PubChem CID 8751334) has the molecular formula C22H21N5O2S and a molecular weight of 419.51 g/mol. Its IUPAC name is 1-[4-[2-[(4-prop-2-enyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]phenyl]pyrrolidin-2-one.

Molecular Properties

• Compound Name: 1-[4-[2-[(4-prop-2-enyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]phenyl]pyrrolidin-2-one
• PubChem CID: 8751334
• Molecular Formula: C22H21N5O2S
• Molecular Weight: 419.51 g/mol
• Exact Mass: 419.14
• IUPAC Name: 1-[4-[2-[(4-prop-2-enyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]phenyl]pyrrolidin-2-one
• SMILES: C=CCn1c(SCC(=O)c2ccc(N3CCCC3=O)cc2)nnc1-c1cccnc1
• InChI: InChI=1S/C22H21N5O2S/c1-2-12-27-21(17-5-3-11-23-14-17)24-25-22(27)30-15-19(28)16-7-9-18(10-8-16)26-13-4-6-20(26)29/h2-3,5,7-11,14H,1,4,6,12-13,15H2
• InChIKey: HJOSITIYKJDZJN-UHFFFAOYSA-N
• XLogP: 3.63
• TPSA: 80.98 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	419.51
LogP ≤ 5	3.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 1-[4-[2-[(4-prop-2-enyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]phenyl]pyrrolidin-2-one (CID 8751334) is 1-[4-[2-[(4-prop-2-enyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]phenyl]pyrrolidin-2-one.

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

The canonical SMILES for 1-[4-[2-[(4-prop-2-enyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]phenyl]pyrrolidin-2-one is C=CCn1c(SCC(=O)c2ccc(N3CCCC3=O)cc2)nnc1-c1cccnc1.

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

The InChIKey is HJOSITIYKJDZJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O2S/c1-2-12-27-21(17-5-3-11-23-14-17)24-25-22(27)30-15-19(28)16-7-9-18(10-8-16)26-13-4-6-20(26)29/h2-3,5,7-11,14H,1,4,6,12-13,15H2.

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

1-[4-[2-[(4-prop-2-enyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]phenyl]pyrrolidin-2-one has a molecular weight of 419.51 g/mol, XLogP of 3.63, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[2-[(4-prop-2-enyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]phenyl]pyrrolidin-2-one is sourced from PubChem (CID 8751334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).