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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Related Compounds

4-[[4-[4-(triazol-1-yl)butyl]phenoxy]methyl]-2-[2-[3-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazole
CID 69422665
2-[2-[2-fluoro-4-(trifluoromethyl)phenyl]ethenyl]-4-[[4-[4-(triazol-1-yl)butyl]phenoxy]methyl]-1,3-oxazole
CID 69423438
4-[[6-[4-(triazol-1-yl)butyl]pyridazin-3-yl]oxymethyl]-2-[2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazole
CID 69489259
2-[(E)-2-(2,2-difluoro-1,3-benzodioxol-5-yl)ethenyl]-4-[[4-[4-(triazol-1-yl)butyl]phenoxy]methyl]-1,3-oxazole
CID 11260158
N-[[2-[2-(1,3-benzodioxol-5-yl)ethenyl]-1,3-oxazol-4-yl]methyl]-N-methyl-4-[4-(triazol-1-yl)butyl]aniline
CID 69487294
pentafluoro-[4-[2-[4-[[4-[4-(triazol-1-yl)butyl]phenyl]sulfonylmethyl]-1,3-oxazol-2-yl]ethenyl]phenyl]-λ6-sulfane
CID 72968450
2-[(E)-2-pyridin-2-ylethenyl]-4-[[4-[4-(triazol-1-yl)butyl]phenoxy]methyl]-1,3-oxazole
CID 142575792
2-[(E)-2-(3-fluoro-2-pyridinyl)ethenyl]-4-[[4-[4-(triazol-1-yl)butyl]phenoxy]methyl]-1,3-oxazole
CID 142575697
2-[(E)-2-(4-ethynylphenyl)ethenyl]-4-[[4-[4-(triazol-1-yl)butyl]phenoxy]methyl]-1,3-oxazole
CID 146831159
2-[2-(2-chlorophenyl)ethenyl]-4-[[4-[4-(triazol-1-yl)butyl]phenoxy]methyl]-1,3-oxazole
CID 175067150
4-[[4-[3-(triazol-1-yl)propylsulfonyl]phenoxy]methyl]-2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazole
CID 10174661
2-[2-[2-fluoro-4-(trifluoromethyl)phenyl]ethenyl]-4-[[4-(4-pyrazol-1-ylbutyl)phenoxy]methyl]-1,3-oxazole
CID 155093363

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).