2-[2-[(4-benzyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethyl]isoindole-1,3-dione

C23H23N5O3S — CID 27780323

About 2-[2-[(4-benzyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethyl]isoindole-1,3-dione

2-[2-[(4-benzyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethyl]isoindole-1,3-dione (PubChem CID 27780323) has the molecular formula C23H23N5O3S and a molecular weight of 449.54 g/mol. Its IUPAC name is 2-[2-[(4-benzyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethyl]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-[2-[(4-benzyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethyl]isoindole-1,3-dione
• PubChem CID: 27780323
• Molecular Formula: C23H23N5O3S
• Molecular Weight: 449.54 g/mol
• Exact Mass: 449.15
• IUPAC Name: 2-[2-[(4-benzyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethyl]isoindole-1,3-dione
• SMILES: O=C1c2ccccc2C(=O)N1CCSc1nnc(N2CCOCC2)n1Cc1ccccc1
• InChI: InChI=1S/C23H23N5O3S/c29-20-18-8-4-5-9-19(18)21(30)27(20)12-15-32-23-25-24-22(26-10-13-31-14-11-26)28(23)16-17-6-2-1-3-7-17/h1-9H,10-16H2
• InChIKey: WMQXSJLLDNKKKV-UHFFFAOYSA-N
• XLogP: 2.55
• TPSA: 80.56 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	449.54
LogP ≤ 5	2.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(4-benzyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethyl]isoindole-1,3-dione?

The IUPAC name of 2-[2-[(4-benzyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethyl]isoindole-1,3-dione (CID 27780323) is 2-[2-[(4-benzyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethyl]isoindole-1,3-dione.

What is the SMILES notation for 2-[2-[(4-benzyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethyl]isoindole-1,3-dione?

The canonical SMILES for 2-[2-[(4-benzyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethyl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1CCSc1nnc(N2CCOCC2)n1Cc1ccccc1.

What is the InChIKey of 2-[2-[(4-benzyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethyl]isoindole-1,3-dione?

The InChIKey is WMQXSJLLDNKKKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N5O3S/c29-20-18-8-4-5-9-19(18)21(30)27(20)12-15-32-23-25-24-22(26-10-13-31-14-11-26)28(23)16-17-6-2-1-3-7-17/h1-9H,10-16H2.

What are the key properties of 2-[2-[(4-benzyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethyl]isoindole-1,3-dione?

2-[2-[(4-benzyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethyl]isoindole-1,3-dione has a molecular weight of 449.54 g/mol, XLogP of 2.55, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[(4-benzyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethyl]isoindole-1,3-dione is sourced from PubChem (CID 27780323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).