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

C26H20N4O4S — CID 2898012

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

2-[2-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]isoindole-1,3-dione (PubChem CID 2898012) has the molecular formula C26H20N4O4S and a molecular weight of 484.54 g/mol. Its IUPAC name is 2-[2-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-[2-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]isoindole-1,3-dione
• PubChem CID: 2898012
• Molecular Formula: C26H20N4O4S
• Molecular Weight: 484.54 g/mol
• Exact Mass: 484.12
• IUPAC Name: 2-[2-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]isoindole-1,3-dione
• SMILES: O=C1c2ccccc2C(=O)N1CCSc1nnc(C2COc3ccccc3O2)n1-c1ccccc1
• InChI: InChI=1S/C26H20N4O4S/c31-24-18-10-4-5-11-19(18)25(32)29(24)14-15-35-26-28-27-23(30(26)17-8-2-1-3-9-17)22-16-33-20-12-6-7-13-21(20)34-22/h1-13,22H,14-16H2
• InChIKey: NXZMMOVOWWENPK-UHFFFAOYSA-N
• XLogP: 4.17
• TPSA: 86.55 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	484.54
LogP ≤ 5	4.17
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-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]isoindole-1,3-dione?

The IUPAC name of 2-[2-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]isoindole-1,3-dione (CID 2898012) is 2-[2-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]isoindole-1,3-dione.

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

The canonical SMILES for 2-[2-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1CCSc1nnc(C2COc3ccccc3O2)n1-c1ccccc1.

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

The InChIKey is NXZMMOVOWWENPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20N4O4S/c31-24-18-10-4-5-11-19(18)25(32)29(24)14-15-35-26-28-27-23(30(26)17-8-2-1-3-9-17)22-16-33-20-12-6-7-13-21(20)34-22/h1-13,22H,14-16H2.

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

2-[2-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]isoindole-1,3-dione has a molecular weight of 484.54 g/mol, XLogP of 4.17, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]isoindole-1,3-dione is sourced from PubChem (CID 2898012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).