3-hydroxy-4-[(4-methoxyphenyl)methylidene]-2-(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)pent-2-enedinitrile

C25H22N6O3 — CID 5044109

About 3-hydroxy-4-[(4-methoxyphenyl)methylidene]-2-(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)pent-2-enedinitrile

3-hydroxy-4-[(4-methoxyphenyl)methylidene]-2-(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)pent-2-enedinitrile (PubChem CID 5044109) has the molecular formula C25H22N6O3 and a molecular weight of 454.49 g/mol. Its IUPAC name is 3-hydroxy-4-[(4-methoxyphenyl)methylidene]-2-(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)pent-2-enedinitrile.

Molecular Properties

• Compound Name: 3-hydroxy-4-[(4-methoxyphenyl)methylidene]-2-(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)pent-2-enedinitrile
• PubChem CID: 5044109
• Molecular Formula: C25H22N6O3
• Molecular Weight: 454.49 g/mol
• Exact Mass: 454.18
• IUPAC Name: 3-hydroxy-4-[(4-methoxyphenyl)methylidene]-2-(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)pent-2-enedinitrile
• SMILES: COc1ccc(C=C(C#N)C(O)=C(C#N)c2nnc(N3CCOCC3)n2-c2ccccc2)cc1
• InChI: InChI=1S/C25H22N6O3/c1-33-21-9-7-18(8-10-21)15-19(16-26)23(32)22(17-27)24-28-29-25(30-11-13-34-14-12-30)31(24)20-5-3-2-4-6-20/h2-10,15,32H,11-14H2,1H3
• InChIKey: IOKDLOXZSHOAAV-UHFFFAOYSA-N
• XLogP: 3.51
• TPSA: 120.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	454.49
LogP ≤ 5	3.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-4-[(4-methoxyphenyl)methylidene]-2-(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)pent-2-enedinitrile?

The IUPAC name of 3-hydroxy-4-[(4-methoxyphenyl)methylidene]-2-(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)pent-2-enedinitrile (CID 5044109) is 3-hydroxy-4-[(4-methoxyphenyl)methylidene]-2-(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)pent-2-enedinitrile.

What is the SMILES notation for 3-hydroxy-4-[(4-methoxyphenyl)methylidene]-2-(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)pent-2-enedinitrile?

The canonical SMILES for 3-hydroxy-4-[(4-methoxyphenyl)methylidene]-2-(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)pent-2-enedinitrile is COc1ccc(C=C(C#N)C(O)=C(C#N)c2nnc(N3CCOCC3)n2-c2ccccc2)cc1.

What is the InChIKey of 3-hydroxy-4-[(4-methoxyphenyl)methylidene]-2-(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)pent-2-enedinitrile?

The InChIKey is IOKDLOXZSHOAAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N6O3/c1-33-21-9-7-18(8-10-21)15-19(16-26)23(32)22(17-27)24-28-29-25(30-11-13-34-14-12-30)31(24)20-5-3-2-4-6-20/h2-10,15,32H,11-14H2,1H3.

What are the key properties of 3-hydroxy-4-[(4-methoxyphenyl)methylidene]-2-(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)pent-2-enedinitrile?

3-hydroxy-4-[(4-methoxyphenyl)methylidene]-2-(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)pent-2-enedinitrile has a molecular weight of 454.49 g/mol, XLogP of 3.51, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-hydroxy-4-[(4-methoxyphenyl)methylidene]-2-(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)pent-2-enedinitrile is sourced from PubChem (CID 5044109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).