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

C24H16F2N4O2S — CID 4636889

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

2-[2-[[4-(2,4-difluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]isoindole-1,3-dione (PubChem CID 4636889) has the molecular formula C24H16F2N4O2S and a molecular weight of 462.48 g/mol. Its IUPAC name is 2-[2-[[4-(2,4-difluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-[2-[[4-(2,4-difluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]isoindole-1,3-dione
• PubChem CID: 4636889
• Molecular Formula: C24H16F2N4O2S
• Molecular Weight: 462.48 g/mol
• Exact Mass: 462.10
• IUPAC Name: 2-[2-[[4-(2,4-difluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]isoindole-1,3-dione
• SMILES: O=C1c2ccccc2C(=O)N1CCSc1nnc(-c2ccccc2)n1-c1ccc(F)cc1F
• InChI: InChI=1S/C24H16F2N4O2S/c25-16-10-11-20(19(26)14-16)30-21(15-6-2-1-3-7-15)27-28-24(30)33-13-12-29-22(31)17-8-4-5-9-18(17)23(29)32/h1-11,14H,12-13H2
• InChIKey: KAZVDRYKFNBKKF-UHFFFAOYSA-N
• XLogP: 4.60
• TPSA: 68.09 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	462.48
LogP ≤ 5	4.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[2-[[4-(2,4-difluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]isoindole-1,3-dione (CID 4636889) is 2-[2-[[4-(2,4-difluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]isoindole-1,3-dione.

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

The canonical SMILES for 2-[2-[[4-(2,4-difluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1CCSc1nnc(-c2ccccc2)n1-c1ccc(F)cc1F.

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

The InChIKey is KAZVDRYKFNBKKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16F2N4O2S/c25-16-10-11-20(19(26)14-16)30-21(15-6-2-1-3-7-15)27-28-24(30)33-13-12-29-22(31)17-8-4-5-9-18(17)23(29)32/h1-11,14H,12-13H2.

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

2-[2-[[4-(2,4-difluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]isoindole-1,3-dione has a molecular weight of 462.48 g/mol, XLogP of 4.60, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[[4-(2,4-difluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]isoindole-1,3-dione is sourced from PubChem (CID 4636889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).