4-(triazol-1-yl)-1-[4-[[2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazol-4-yl]methoxy]phenyl]butan-1-one

C25H21F3N4O3 — CID 69346364

IUPAC4-(triazol-1-yl)-1-[4-[[2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazol-4-yl]methoxy]phenyl]butan-1-one
SMILESO=C(CCCn1ccnn1)c1ccc(OCc2coc(/C=C/c3ccc(C(F)(F)F)cc3)n2)cc1
InChIInChI=1S/C25H21F3N4O3/c26-25(27,28)20-8-3-18(4-9-20)5-12-24-30-21(17-35-24)16-34-22-10-6-19(7-11-22)23(33)2-1-14-32-15-13-29-31-32/h3-13,15,17H,1-2,14,16H2/b12-5+
InChIKeyJIMTZJTVEGHMLN-LFYBBSHMSA-N
MW482.46 g/mol
LogP5.70
Rot. Bonds10

About 4-(triazol-1-yl)-1-[4-[[2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazol-4-yl]methoxy]phenyl]butan-1-one

4-(triazol-1-yl)-1-[4-[[2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazol-4-yl]methoxy]phenyl]butan-1-one (PubChem CID 69346364) has the molecular formula C25H21F3N4O3 and a molecular weight of 482.46 g/mol. Its IUPAC name is 4-(triazol-1-yl)-1-[4-[[2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazol-4-yl]methoxy]phenyl]butan-1-one.

Molecular Properties

Compound Name4-(triazol-1-yl)-1-[4-[[2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazol-4-yl]methoxy]phenyl]butan-1-one
PubChem CID69346364
Molecular FormulaC25H21F3N4O3
Molecular Weight482.46 g/mol
Exact Mass482.16
IUPAC Name4-(triazol-1-yl)-1-[4-[[2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazol-4-yl]methoxy]phenyl]butan-1-one
SMILESO=C(CCCn1ccnn1)c1ccc(OCc2coc(/C=C/c3ccc(C(F)(F)F)cc3)n2)cc1
InChIInChI=1S/C25H21F3N4O3/c26-25(27,28)20-8-3-18(4-9-20)5-12-24-30-21(17-35-24)16-34-22-10-6-19(7-11-22)23(33)2-1-14-32-15-13-29-31-32/h3-13,15,17H,1-2,14,16H2/b12-5+
InChIKeyJIMTZJTVEGHMLN-LFYBBSHMSA-N
XLogP5.70
TPSA83.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.46
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-(triazol-1-yl)-1-[4-[[2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazol-4-yl]methoxy]phenyl]butan-1-one?
The IUPAC name of 4-(triazol-1-yl)-1-[4-[[2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazol-4-yl]methoxy]phenyl]butan-1-one (CID 69346364) is 4-(triazol-1-yl)-1-[4-[[2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazol-4-yl]methoxy]phenyl]butan-1-one.
What is the SMILES notation for 4-(triazol-1-yl)-1-[4-[[2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazol-4-yl]methoxy]phenyl]butan-1-one?
The canonical SMILES for 4-(triazol-1-yl)-1-[4-[[2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazol-4-yl]methoxy]phenyl]butan-1-one is O=C(CCCn1ccnn1)c1ccc(OCc2coc(/C=C/c3ccc(C(F)(F)F)cc3)n2)cc1.
What is the InChIKey of 4-(triazol-1-yl)-1-[4-[[2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazol-4-yl]methoxy]phenyl]butan-1-one?
The InChIKey is JIMTZJTVEGHMLN-LFYBBSHMSA-N. The full InChI is InChI=1S/C25H21F3N4O3/c26-25(27,28)20-8-3-18(4-9-20)5-12-24-30-21(17-35-24)16-34-22-10-6-19(7-11-22)23(33)2-1-14-32-15-13-29-31-32/h3-13,15,17H,1-2,14,16H2/b12-5+.
What are the key properties of 4-(triazol-1-yl)-1-[4-[[2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazol-4-yl]methoxy]phenyl]butan-1-one?
4-(triazol-1-yl)-1-[4-[[2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazol-4-yl]methoxy]phenyl]butan-1-one has a molecular weight of 482.46 g/mol, XLogP of 5.70, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(triazol-1-yl)-1-[4-[[2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazol-4-yl]methoxy]phenyl]butan-1-one is sourced from PubChem (CID 69346364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).