5-[5-[(E)-[[4-[(E)-[5-(1,3-dioxoisoindol-5-yl)furan-2-yl]methylideneamino]-1,2,4-triazol-3-yl]hydrazinylidene]methyl]furan-2-yl]isoindole-1,3-dione

C28H16N8O6 — CID 98111643

About 5-[5-[(E)-[[4-[(E)-[5-(1,3-dioxoisoindol-5-yl)furan-2-yl]methylideneamino]-1,2,4-triazol-3-yl]hydrazinylidene]methyl]furan-2-yl]isoindole-1,3-dione

5-[5-[(E)-[[4-[(E)-[5-(1,3-dioxoisoindol-5-yl)furan-2-yl]methylideneamino]-1,2,4-triazol-3-yl]hydrazinylidene]methyl]furan-2-yl]isoindole-1,3-dione (PubChem CID 98111643) has the molecular formula C28H16N8O6 and a molecular weight of 560.49 g/mol. Its IUPAC name is 5-[5-[(E)-[[4-[(E)-[5-(1,3-dioxoisoindol-5-yl)furan-2-yl]methylideneamino]-1,2,4-triazol-3-yl]hydrazinylidene]methyl]furan-2-yl]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 5-[5-[(E)-[[4-[(E)-[5-(1,3-dioxoisoindol-5-yl)furan-2-yl]methylideneamino]-1,2,4-triazol-3-yl]hydrazinylidene]methyl]furan-2-yl]isoindole-1,3-dione
• PubChem CID: 98111643
• Molecular Formula: C28H16N8O6
• Molecular Weight: 560.49 g/mol
• Exact Mass: 560.12
• IUPAC Name: 5-[5-[(E)-[[4-[(E)-[5-(1,3-dioxoisoindol-5-yl)furan-2-yl]methylideneamino]-1,2,4-triazol-3-yl]hydrazinylidene]methyl]furan-2-yl]isoindole-1,3-dione
• SMILES: O=C1NC(=O)c2cc(-c3ccc(/C=N/Nc4nncn4/N=C/c4ccc(-c5ccc6c(c5)C(=O)NC6=O)o4)o3)ccc21
• InChI: InChI=1S/C28H16N8O6/c37-24-18-5-1-14(9-20(18)26(39)32-24)22-7-3-16(41-22)11-29-34-28-35-30-13-36(28)31-12-17-4-8-23(42-17)15-2-6-19-21(10-15)27(40)33-25(19)38/h1-13H,(H,34,35)(H,32,37,39)(H,33,38,40)/b29-11+,31-12+
• InChIKey: TXGNFFOFXVNDSH-JCPZJSQBSA-N
• XLogP: 2.89
• TPSA: 186.08 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.49
LogP ≤ 5	2.89
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[5-[(E)-[[4-[(E)-[5-(1,3-dioxoisoindol-5-yl)furan-2-yl]methylideneamino]-1,2,4-triazol-3-yl]hydrazinylidene]methyl]furan-2-yl]isoindole-1,3-dione?

The IUPAC name of 5-[5-[(E)-[[4-[(E)-[5-(1,3-dioxoisoindol-5-yl)furan-2-yl]methylideneamino]-1,2,4-triazol-3-yl]hydrazinylidene]methyl]furan-2-yl]isoindole-1,3-dione (CID 98111643) is 5-[5-[(E)-[[4-[(E)-[5-(1,3-dioxoisoindol-5-yl)furan-2-yl]methylideneamino]-1,2,4-triazol-3-yl]hydrazinylidene]methyl]furan-2-yl]isoindole-1,3-dione.

What is the SMILES notation for 5-[5-[(E)-[[4-[(E)-[5-(1,3-dioxoisoindol-5-yl)furan-2-yl]methylideneamino]-1,2,4-triazol-3-yl]hydrazinylidene]methyl]furan-2-yl]isoindole-1,3-dione?

The canonical SMILES for 5-[5-[(E)-[[4-[(E)-[5-(1,3-dioxoisoindol-5-yl)furan-2-yl]methylideneamino]-1,2,4-triazol-3-yl]hydrazinylidene]methyl]furan-2-yl]isoindole-1,3-dione is O=C1NC(=O)c2cc(-c3ccc(/C=N/Nc4nncn4/N=C/c4ccc(-c5ccc6c(c5)C(=O)NC6=O)o4)o3)ccc21.

What is the InChIKey of 5-[5-[(E)-[[4-[(E)-[5-(1,3-dioxoisoindol-5-yl)furan-2-yl]methylideneamino]-1,2,4-triazol-3-yl]hydrazinylidene]methyl]furan-2-yl]isoindole-1,3-dione?

The InChIKey is TXGNFFOFXVNDSH-JCPZJSQBSA-N. The full InChI is InChI=1S/C28H16N8O6/c37-24-18-5-1-14(9-20(18)26(39)32-24)22-7-3-16(41-22)11-29-34-28-35-30-13-36(28)31-12-17-4-8-23(42-17)15-2-6-19-21(10-15)27(40)33-25(19)38/h1-13H,(H,34,35)(H,32,37,39)(H,33,38,40)/b29-11+,31-12+.

What are the key properties of 5-[5-[(E)-[[4-[(E)-[5-(1,3-dioxoisoindol-5-yl)furan-2-yl]methylideneamino]-1,2,4-triazol-3-yl]hydrazinylidene]methyl]furan-2-yl]isoindole-1,3-dione?

5-[5-[(E)-[[4-[(E)-[5-(1,3-dioxoisoindol-5-yl)furan-2-yl]methylideneamino]-1,2,4-triazol-3-yl]hydrazinylidene]methyl]furan-2-yl]isoindole-1,3-dione has a molecular weight of 560.49 g/mol, XLogP of 2.89, 7 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[5-[(E)-[[4-[(E)-[5-(1,3-dioxoisoindol-5-yl)furan-2-yl]methylideneamino]-1,2,4-triazol-3-yl]hydrazinylidene]methyl]furan-2-yl]isoindole-1,3-dione is sourced from PubChem (CID 98111643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).