2-[2-[[5-[(4-methoxyphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]isoindole-1,3-dione

C26H22N4O4S — CID 3979069

About 2-[2-[[5-[(4-methoxyphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]isoindole-1,3-dione

2-[2-[[5-[(4-methoxyphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]isoindole-1,3-dione (PubChem CID 3979069) has the molecular formula C26H22N4O4S and a molecular weight of 486.55 g/mol. Its IUPAC name is 2-[2-[[5-[(4-methoxyphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-[2-[[5-[(4-methoxyphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]isoindole-1,3-dione
• PubChem CID: 3979069
• Molecular Formula: C26H22N4O4S
• Molecular Weight: 486.55 g/mol
• Exact Mass: 486.14
• IUPAC Name: 2-[2-[[5-[(4-methoxyphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]isoindole-1,3-dione
• SMILES: COc1ccc(OCc2nnc(SCCN3C(=O)c4ccccc4C3=O)n2-c2ccccc2)cc1
• InChI: InChI=1S/C26H22N4O4S/c1-33-19-11-13-20(14-12-19)34-17-23-27-28-26(30(23)18-7-3-2-4-8-18)35-16-15-29-24(31)21-9-5-6-10-22(21)25(29)32/h2-14H,15-17H2,1H3
• InChIKey: FLCUYJUFSUPETF-UHFFFAOYSA-N
• XLogP: 4.24
• TPSA: 86.55 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	486.55
LogP ≤ 5	4.24
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-[[5-[(4-methoxyphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]isoindole-1,3-dione?

The IUPAC name of 2-[2-[[5-[(4-methoxyphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]isoindole-1,3-dione (CID 3979069) is 2-[2-[[5-[(4-methoxyphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]isoindole-1,3-dione.

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

The canonical SMILES for 2-[2-[[5-[(4-methoxyphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]isoindole-1,3-dione is COc1ccc(OCc2nnc(SCCN3C(=O)c4ccccc4C3=O)n2-c2ccccc2)cc1.

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

The InChIKey is FLCUYJUFSUPETF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N4O4S/c1-33-19-11-13-20(14-12-19)34-17-23-27-28-26(30(23)18-7-3-2-4-8-18)35-16-15-29-24(31)21-9-5-6-10-22(21)25(29)32/h2-14H,15-17H2,1H3.

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

2-[2-[[5-[(4-methoxyphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]isoindole-1,3-dione has a molecular weight of 486.55 g/mol, XLogP of 4.24, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[[5-[(4-methoxyphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]isoindole-1,3-dione is sourced from PubChem (CID 3979069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).