4-[(E)-4-(triazol-1-yl)but-1-enyl]-N-[[2-[(E)-2-[4-(trifluoromethylsulfinyl)phenyl]ethenyl]-1,3-oxazol-4-yl]methyl]aniline

C25H22F3N5O2S — CID 18453512

IUPAC4-[(E)-4-(triazol-1-yl)but-1-enyl]-N-[[2-[(E)-2-[4-(trifluoromethylsulfinyl)phenyl]ethenyl]-1,3-oxazol-4-yl]methyl]aniline
SMILESO=S(c1ccc(/C=C/c2nc(CNc3ccc(/C=C/CCn4ccnn4)cc3)co2)cc1)C(F)(F)F
InChIInChI=1S/C25H22F3N5O2S/c26-25(27,28)36(34)23-11-6-20(7-12-23)8-13-24-31-22(18-35-24)17-29-21-9-4-19(5-10-21)3-1-2-15-33-16-14-30-32-33/h1,3-14,16,18,29H,2,15,17H2/b3-1+,13-8+
InChIKeyQPKQROWGZGXUMY-YBLXXQEBSA-N
MW513.55 g/mol
LogP5.78
Rot. Bonds10

About 4-[(E)-4-(triazol-1-yl)but-1-enyl]-N-[[2-[(E)-2-[4-(trifluoromethylsulfinyl)phenyl]ethenyl]-1,3-oxazol-4-yl]methyl]aniline

4-[(E)-4-(triazol-1-yl)but-1-enyl]-N-[[2-[(E)-2-[4-(trifluoromethylsulfinyl)phenyl]ethenyl]-1,3-oxazol-4-yl]methyl]aniline (PubChem CID 18453512) has the molecular formula C25H22F3N5O2S and a molecular weight of 513.55 g/mol. Its IUPAC name is 4-[(E)-4-(triazol-1-yl)but-1-enyl]-N-[[2-[(E)-2-[4-(trifluoromethylsulfinyl)phenyl]ethenyl]-1,3-oxazol-4-yl]methyl]aniline.

Molecular Properties

Compound Name4-[(E)-4-(triazol-1-yl)but-1-enyl]-N-[[2-[(E)-2-[4-(trifluoromethylsulfinyl)phenyl]ethenyl]-1,3-oxazol-4-yl]methyl]aniline
PubChem CID18453512
Molecular FormulaC25H22F3N5O2S
Molecular Weight513.55 g/mol
Exact Mass513.14
IUPAC Name4-[(E)-4-(triazol-1-yl)but-1-enyl]-N-[[2-[(E)-2-[4-(trifluoromethylsulfinyl)phenyl]ethenyl]-1,3-oxazol-4-yl]methyl]aniline
SMILESO=S(c1ccc(/C=C/c2nc(CNc3ccc(/C=C/CCn4ccnn4)cc3)co2)cc1)C(F)(F)F
InChIInChI=1S/C25H22F3N5O2S/c26-25(27,28)36(34)23-11-6-20(7-12-23)8-13-24-31-22(18-35-24)17-29-21-9-4-19(5-10-21)3-1-2-15-33-16-14-30-32-33/h1,3-14,16,18,29H,2,15,17H2/b3-1+,13-8+
InChIKeyQPKQROWGZGXUMY-YBLXXQEBSA-N
XLogP5.78
TPSA85.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.55
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-4-(triazol-1-yl)but-1-enyl]-N-[[2-[(E)-2-[4-(trifluoromethylsulfinyl)phenyl]ethenyl]-1,3-oxazol-4-yl]methyl]aniline?
The IUPAC name of 4-[(E)-4-(triazol-1-yl)but-1-enyl]-N-[[2-[(E)-2-[4-(trifluoromethylsulfinyl)phenyl]ethenyl]-1,3-oxazol-4-yl]methyl]aniline (CID 18453512) is 4-[(E)-4-(triazol-1-yl)but-1-enyl]-N-[[2-[(E)-2-[4-(trifluoromethylsulfinyl)phenyl]ethenyl]-1,3-oxazol-4-yl]methyl]aniline.
What is the SMILES notation for 4-[(E)-4-(triazol-1-yl)but-1-enyl]-N-[[2-[(E)-2-[4-(trifluoromethylsulfinyl)phenyl]ethenyl]-1,3-oxazol-4-yl]methyl]aniline?
The canonical SMILES for 4-[(E)-4-(triazol-1-yl)but-1-enyl]-N-[[2-[(E)-2-[4-(trifluoromethylsulfinyl)phenyl]ethenyl]-1,3-oxazol-4-yl]methyl]aniline is O=S(c1ccc(/C=C/c2nc(CNc3ccc(/C=C/CCn4ccnn4)cc3)co2)cc1)C(F)(F)F.
What is the InChIKey of 4-[(E)-4-(triazol-1-yl)but-1-enyl]-N-[[2-[(E)-2-[4-(trifluoromethylsulfinyl)phenyl]ethenyl]-1,3-oxazol-4-yl]methyl]aniline?
The InChIKey is QPKQROWGZGXUMY-YBLXXQEBSA-N. The full InChI is InChI=1S/C25H22F3N5O2S/c26-25(27,28)36(34)23-11-6-20(7-12-23)8-13-24-31-22(18-35-24)17-29-21-9-4-19(5-10-21)3-1-2-15-33-16-14-30-32-33/h1,3-14,16,18,29H,2,15,17H2/b3-1+,13-8+.
What are the key properties of 4-[(E)-4-(triazol-1-yl)but-1-enyl]-N-[[2-[(E)-2-[4-(trifluoromethylsulfinyl)phenyl]ethenyl]-1,3-oxazol-4-yl]methyl]aniline?
4-[(E)-4-(triazol-1-yl)but-1-enyl]-N-[[2-[(E)-2-[4-(trifluoromethylsulfinyl)phenyl]ethenyl]-1,3-oxazol-4-yl]methyl]aniline has a molecular weight of 513.55 g/mol, XLogP of 5.78, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-4-(triazol-1-yl)but-1-enyl]-N-[[2-[(E)-2-[4-(trifluoromethylsulfinyl)phenyl]ethenyl]-1,3-oxazol-4-yl]methyl]aniline is sourced from PubChem (CID 18453512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).