7-(3-but-2-enoxyphenyl)-4-[(6-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methoxy]quinoline

C31H25N5O2 — CID 76749660

About 7-(3-but-2-enoxyphenyl)-4-[(6-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methoxy]quinoline

7-(3-but-2-enoxyphenyl)-4-[(6-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methoxy]quinoline (PubChem CID 76749660) has the molecular formula C31H25N5O2 and a molecular weight of 499.57 g/mol. Its IUPAC name is 7-(3-but-2-enoxyphenyl)-4-[(6-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methoxy]quinoline.

Molecular Properties

• Compound Name: 7-(3-but-2-enoxyphenyl)-4-[(6-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methoxy]quinoline
• PubChem CID: 76749660
• Molecular Formula: C31H25N5O2
• Molecular Weight: 499.57 g/mol
• Exact Mass: 499.20
• IUPAC Name: 7-(3-but-2-enoxyphenyl)-4-[(6-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methoxy]quinoline
• SMILES: CC=CCOc1cccc(-c2ccc3c(OCc4nnc5ccc(-c6ccccc6)nn45)ccnc3c2)c1
• InChI: InChI=1S/C31H25N5O2/c1-2-3-18-37-25-11-7-10-23(19-25)24-12-13-26-28(20-24)32-17-16-29(26)38-21-31-34-33-30-15-14-27(35-36(30)31)22-8-5-4-6-9-22/h2-17,19-20H,18,21H2,1H3
• InChIKey: VSZQHCPKNHQASZ-UHFFFAOYSA-N
• XLogP: 6.54
• TPSA: 74.43 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.57
LogP ≤ 5	6.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-(3-but-2-enoxyphenyl)-4-[(6-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methoxy]quinoline?

The IUPAC name of 7-(3-but-2-enoxyphenyl)-4-[(6-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methoxy]quinoline (CID 76749660) is 7-(3-but-2-enoxyphenyl)-4-[(6-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methoxy]quinoline.

What is the SMILES notation for 7-(3-but-2-enoxyphenyl)-4-[(6-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methoxy]quinoline?

The canonical SMILES for 7-(3-but-2-enoxyphenyl)-4-[(6-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methoxy]quinoline is CC=CCOc1cccc(-c2ccc3c(OCc4nnc5ccc(-c6ccccc6)nn45)ccnc3c2)c1.

What is the InChIKey of 7-(3-but-2-enoxyphenyl)-4-[(6-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methoxy]quinoline?

The InChIKey is VSZQHCPKNHQASZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H25N5O2/c1-2-3-18-37-25-11-7-10-23(19-25)24-12-13-26-28(20-24)32-17-16-29(26)38-21-31-34-33-30-15-14-27(35-36(30)31)22-8-5-4-6-9-22/h2-17,19-20H,18,21H2,1H3.

What are the key properties of 7-(3-but-2-enoxyphenyl)-4-[(6-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methoxy]quinoline?

7-(3-but-2-enoxyphenyl)-4-[(6-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methoxy]quinoline has a molecular weight of 499.57 g/mol, XLogP of 6.54, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(3-but-2-enoxyphenyl)-4-[(6-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methoxy]quinoline is sourced from PubChem (CID 76749660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).