4-[(E)-[4-[(E)-(5-oxo-3-phenyl-1H-1,2,4-triazol-4-yl)iminomethyl]phenyl]methylideneamino]-3-phenyl-1H-1,2,4-triazol-5-one

C24H18N8O2 — CID 15471524

About 4-[(E)-[4-[(E)-(5-oxo-3-phenyl-1H-1,2,4-triazol-4-yl)iminomethyl]phenyl]methylideneamino]-3-phenyl-1H-1,2,4-triazol-5-one

4-[(E)-[4-[(E)-(5-oxo-3-phenyl-1H-1,2,4-triazol-4-yl)iminomethyl]phenyl]methylideneamino]-3-phenyl-1H-1,2,4-triazol-5-one (PubChem CID 15471524) has the molecular formula C24H18N8O2 and a molecular weight of 450.46 g/mol. Its IUPAC name is 4-[(E)-[4-[(E)-(5-oxo-3-phenyl-1H-1,2,4-triazol-4-yl)iminomethyl]phenyl]methylideneamino]-3-phenyl-1H-1,2,4-triazol-5-one.

Molecular Properties

• Compound Name: 4-[(E)-[4-[(E)-(5-oxo-3-phenyl-1H-1,2,4-triazol-4-yl)iminomethyl]phenyl]methylideneamino]-3-phenyl-1H-1,2,4-triazol-5-one
• PubChem CID: 15471524
• Molecular Formula: C24H18N8O2
• Molecular Weight: 450.46 g/mol
• Exact Mass: 450.16
• IUPAC Name: 4-[(E)-[4-[(E)-(5-oxo-3-phenyl-1H-1,2,4-triazol-4-yl)iminomethyl]phenyl]methylideneamino]-3-phenyl-1H-1,2,4-triazol-5-one
• SMILES: O=c1[nH]nc(-c2ccccc2)n1/N=C/c1ccc(/C=N/n2c(-c3ccccc3)n[nH]c2=O)cc1
• InChI: InChI=1S/C24H18N8O2/c33-23-29-27-21(19-7-3-1-4-8-19)31(23)25-15-17-11-13-18(14-12-17)16-26-32-22(28-30-24(32)34)20-9-5-2-6-10-20/h1-16H,(H,29,33)(H,30,34)/b25-15+,26-16+
• InChIKey: HNDMMWVOZOGQHC-RYQLWAFASA-N
• XLogP: 2.55
• TPSA: 126.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	450.46
LogP ≤ 5	2.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-[4-[(E)-(5-oxo-3-phenyl-1H-1,2,4-triazol-4-yl)iminomethyl]phenyl]methylideneamino]-3-phenyl-1H-1,2,4-triazol-5-one?

The IUPAC name of 4-[(E)-[4-[(E)-(5-oxo-3-phenyl-1H-1,2,4-triazol-4-yl)iminomethyl]phenyl]methylideneamino]-3-phenyl-1H-1,2,4-triazol-5-one (CID 15471524) is 4-[(E)-[4-[(E)-(5-oxo-3-phenyl-1H-1,2,4-triazol-4-yl)iminomethyl]phenyl]methylideneamino]-3-phenyl-1H-1,2,4-triazol-5-one.

What is the SMILES notation for 4-[(E)-[4-[(E)-(5-oxo-3-phenyl-1H-1,2,4-triazol-4-yl)iminomethyl]phenyl]methylideneamino]-3-phenyl-1H-1,2,4-triazol-5-one?

The canonical SMILES for 4-[(E)-[4-[(E)-(5-oxo-3-phenyl-1H-1,2,4-triazol-4-yl)iminomethyl]phenyl]methylideneamino]-3-phenyl-1H-1,2,4-triazol-5-one is O=c1[nH]nc(-c2ccccc2)n1/N=C/c1ccc(/C=N/n2c(-c3ccccc3)n[nH]c2=O)cc1.

What is the InChIKey of 4-[(E)-[4-[(E)-(5-oxo-3-phenyl-1H-1,2,4-triazol-4-yl)iminomethyl]phenyl]methylideneamino]-3-phenyl-1H-1,2,4-triazol-5-one?

The InChIKey is HNDMMWVOZOGQHC-RYQLWAFASA-N. The full InChI is InChI=1S/C24H18N8O2/c33-23-29-27-21(19-7-3-1-4-8-19)31(23)25-15-17-11-13-18(14-12-17)16-26-32-22(28-30-24(32)34)20-9-5-2-6-10-20/h1-16H,(H,29,33)(H,30,34)/b25-15+,26-16+.

What are the key properties of 4-[(E)-[4-[(E)-(5-oxo-3-phenyl-1H-1,2,4-triazol-4-yl)iminomethyl]phenyl]methylideneamino]-3-phenyl-1H-1,2,4-triazol-5-one?

4-[(E)-[4-[(E)-(5-oxo-3-phenyl-1H-1,2,4-triazol-4-yl)iminomethyl]phenyl]methylideneamino]-3-phenyl-1H-1,2,4-triazol-5-one has a molecular weight of 450.46 g/mol, XLogP of 2.55, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(E)-[4-[(E)-(5-oxo-3-phenyl-1H-1,2,4-triazol-4-yl)iminomethyl]phenyl]methylideneamino]-3-phenyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 15471524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).