4-[[6-[4-(triazol-1-yl)butyl]pyridazin-3-yl]oxymethyl]-2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazole

C23H21F3N6O2 — CID 11236757

IUPAC4-[[6-[4-(triazol-1-yl)butyl]pyridazin-3-yl]oxymethyl]-2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazole
SMILESFC(F)(F)c1ccc(/C=C/c2nc(COc3ccc(CCCCn4ccnn4)nn3)co2)cc1
InChIInChI=1S/C23H21F3N6O2/c24-23(25,26)18-7-4-17(5-8-18)6-10-21-28-20(15-33-21)16-34-22-11-9-19(29-30-22)3-1-2-13-32-14-12-27-31-32/h4-12,14-15H,1-3,13,16H2/b10-6+
InChIKeyORTMXOFGXOFJEX-UXBLZVDNSA-N
MW470.46 g/mol
LogP4.85
Rot. Bonds10

About 4-[[6-[4-(triazol-1-yl)butyl]pyridazin-3-yl]oxymethyl]-2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazole

4-[[6-[4-(triazol-1-yl)butyl]pyridazin-3-yl]oxymethyl]-2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazole (PubChem CID 11236757) has the molecular formula C23H21F3N6O2 and a molecular weight of 470.46 g/mol. Its IUPAC name is 4-[[6-[4-(triazol-1-yl)butyl]pyridazin-3-yl]oxymethyl]-2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazole.

Molecular Properties

Compound Name4-[[6-[4-(triazol-1-yl)butyl]pyridazin-3-yl]oxymethyl]-2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazole
PubChem CID11236757
Molecular FormulaC23H21F3N6O2
Molecular Weight470.46 g/mol
Exact Mass470.17
IUPAC Name4-[[6-[4-(triazol-1-yl)butyl]pyridazin-3-yl]oxymethyl]-2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazole
SMILESFC(F)(F)c1ccc(/C=C/c2nc(COc3ccc(CCCCn4ccnn4)nn3)co2)cc1
InChIInChI=1S/C23H21F3N6O2/c24-23(25,26)18-7-4-17(5-8-18)6-10-21-28-20(15-33-21)16-34-22-11-9-19(29-30-22)3-1-2-13-32-14-12-27-31-32/h4-12,14-15H,1-3,13,16H2/b10-6+
InChIKeyORTMXOFGXOFJEX-UXBLZVDNSA-N
XLogP4.85
TPSA91.75 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.46
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[6-[4-(triazol-1-yl)butyl]pyridazin-3-yl]oxymethyl]-2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazole?
The IUPAC name of 4-[[6-[4-(triazol-1-yl)butyl]pyridazin-3-yl]oxymethyl]-2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazole (CID 11236757) is 4-[[6-[4-(triazol-1-yl)butyl]pyridazin-3-yl]oxymethyl]-2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazole.
What is the SMILES notation for 4-[[6-[4-(triazol-1-yl)butyl]pyridazin-3-yl]oxymethyl]-2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazole?
The canonical SMILES for 4-[[6-[4-(triazol-1-yl)butyl]pyridazin-3-yl]oxymethyl]-2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazole is FC(F)(F)c1ccc(/C=C/c2nc(COc3ccc(CCCCn4ccnn4)nn3)co2)cc1.
What is the InChIKey of 4-[[6-[4-(triazol-1-yl)butyl]pyridazin-3-yl]oxymethyl]-2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazole?
The InChIKey is ORTMXOFGXOFJEX-UXBLZVDNSA-N. The full InChI is InChI=1S/C23H21F3N6O2/c24-23(25,26)18-7-4-17(5-8-18)6-10-21-28-20(15-33-21)16-34-22-11-9-19(29-30-22)3-1-2-13-32-14-12-27-31-32/h4-12,14-15H,1-3,13,16H2/b10-6+.
What are the key properties of 4-[[6-[4-(triazol-1-yl)butyl]pyridazin-3-yl]oxymethyl]-2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazole?
4-[[6-[4-(triazol-1-yl)butyl]pyridazin-3-yl]oxymethyl]-2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazole has a molecular weight of 470.46 g/mol, XLogP of 4.85, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-[4-(triazol-1-yl)butyl]pyridazin-3-yl]oxymethyl]-2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazole is sourced from PubChem (CID 11236757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).