4-[4-(triazol-1-yl)butyl]-N-[[2-[2-[3-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazol-4-yl]methyl]aniline

C25H24F3N5O — CID 69490042

IUPAC4-[4-(triazol-1-yl)butyl]-N-[[2-[2-[3-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazol-4-yl]methyl]aniline
SMILESFC(F)(F)c1cccc(C=Cc2nc(CNc3ccc(CCCCn4ccnn4)cc3)co2)c1
InChIInChI=1S/C25H24F3N5O/c26-25(27,28)21-6-3-5-20(16-21)9-12-24-31-23(18-34-24)17-29-22-10-7-19(8-11-22)4-1-2-14-33-15-13-30-32-33/h3,5-13,15-16,18,29H,1-2,4,14,17H2
InChIKeyMLCCWWCMJBWHKK-UHFFFAOYSA-N
MW467.50 g/mol
LogP6.09
Rot. Bonds10

About 4-[4-(triazol-1-yl)butyl]-N-[[2-[2-[3-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazol-4-yl]methyl]aniline

4-[4-(triazol-1-yl)butyl]-N-[[2-[2-[3-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazol-4-yl]methyl]aniline (PubChem CID 69490042) has the molecular formula C25H24F3N5O and a molecular weight of 467.50 g/mol. Its IUPAC name is 4-[4-(triazol-1-yl)butyl]-N-[[2-[2-[3-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazol-4-yl]methyl]aniline.

Molecular Properties

Compound Name4-[4-(triazol-1-yl)butyl]-N-[[2-[2-[3-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazol-4-yl]methyl]aniline
PubChem CID69490042
Molecular FormulaC25H24F3N5O
Molecular Weight467.50 g/mol
Exact Mass467.19
IUPAC Name4-[4-(triazol-1-yl)butyl]-N-[[2-[2-[3-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazol-4-yl]methyl]aniline
SMILESFC(F)(F)c1cccc(C=Cc2nc(CNc3ccc(CCCCn4ccnn4)cc3)co2)c1
InChIInChI=1S/C25H24F3N5O/c26-25(27,28)21-6-3-5-20(16-21)9-12-24-31-23(18-34-24)17-29-22-10-7-19(8-11-22)4-1-2-14-33-15-13-30-32-33/h3,5-13,15-16,18,29H,1-2,4,14,17H2
InChIKeyMLCCWWCMJBWHKK-UHFFFAOYSA-N
XLogP6.09
TPSA68.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.50
LogP ≤ 56.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[4-(triazol-1-yl)butyl]-N-[[2-[2-[3-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazol-4-yl]methyl]aniline?
The IUPAC name of 4-[4-(triazol-1-yl)butyl]-N-[[2-[2-[3-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazol-4-yl]methyl]aniline (CID 69490042) is 4-[4-(triazol-1-yl)butyl]-N-[[2-[2-[3-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazol-4-yl]methyl]aniline.
What is the SMILES notation for 4-[4-(triazol-1-yl)butyl]-N-[[2-[2-[3-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazol-4-yl]methyl]aniline?
The canonical SMILES for 4-[4-(triazol-1-yl)butyl]-N-[[2-[2-[3-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazol-4-yl]methyl]aniline is FC(F)(F)c1cccc(C=Cc2nc(CNc3ccc(CCCCn4ccnn4)cc3)co2)c1.
What is the InChIKey of 4-[4-(triazol-1-yl)butyl]-N-[[2-[2-[3-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazol-4-yl]methyl]aniline?
The InChIKey is MLCCWWCMJBWHKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F3N5O/c26-25(27,28)21-6-3-5-20(16-21)9-12-24-31-23(18-34-24)17-29-22-10-7-19(8-11-22)4-1-2-14-33-15-13-30-32-33/h3,5-13,15-16,18,29H,1-2,4,14,17H2.
What are the key properties of 4-[4-(triazol-1-yl)butyl]-N-[[2-[2-[3-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazol-4-yl]methyl]aniline?
4-[4-(triazol-1-yl)butyl]-N-[[2-[2-[3-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazol-4-yl]methyl]aniline has a molecular weight of 467.50 g/mol, XLogP of 6.09, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(triazol-1-yl)butyl]-N-[[2-[2-[3-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazol-4-yl]methyl]aniline is sourced from PubChem (CID 69490042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).