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

C25H24F3N5O2S — CID 11260841

IUPAC4-[4-(triazol-1-yl)butyl]-N-[[2-[(E)-2-[4-(trifluoromethylsulfinyl)phenyl]ethenyl]-1,3-oxazol-4-yl]methyl]aniline
SMILESO=S(c1ccc(/C=C/c2nc(CNc3ccc(CCCCn4ccnn4)cc3)co2)cc1)C(F)(F)F
InChIInChI=1S/C25H24F3N5O2S/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/h4-14,16,18,29H,1-3,15,17H2/b13-8+
InChIKeyPARIVUGDFNLQEG-MDWZMJQESA-N
MW515.56 g/mol
LogP5.70
Rot. Bonds11

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

4-[4-(triazol-1-yl)butyl]-N-[[2-[(E)-2-[4-(trifluoromethylsulfinyl)phenyl]ethenyl]-1,3-oxazol-4-yl]methyl]aniline (PubChem CID 11260841) has the molecular formula C25H24F3N5O2S and a molecular weight of 515.56 g/mol. Its IUPAC name is 4-[4-(triazol-1-yl)butyl]-N-[[2-[(E)-2-[4-(trifluoromethylsulfinyl)phenyl]ethenyl]-1,3-oxazol-4-yl]methyl]aniline.

Molecular Properties

Compound Name4-[4-(triazol-1-yl)butyl]-N-[[2-[(E)-2-[4-(trifluoromethylsulfinyl)phenyl]ethenyl]-1,3-oxazol-4-yl]methyl]aniline
PubChem CID11260841
Molecular FormulaC25H24F3N5O2S
Molecular Weight515.56 g/mol
Exact Mass515.16
IUPAC Name4-[4-(triazol-1-yl)butyl]-N-[[2-[(E)-2-[4-(trifluoromethylsulfinyl)phenyl]ethenyl]-1,3-oxazol-4-yl]methyl]aniline
SMILESO=S(c1ccc(/C=C/c2nc(CNc3ccc(CCCCn4ccnn4)cc3)co2)cc1)C(F)(F)F
InChIInChI=1S/C25H24F3N5O2S/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/h4-14,16,18,29H,1-3,15,17H2/b13-8+
InChIKeyPARIVUGDFNLQEG-MDWZMJQESA-N
XLogP5.70
TPSA85.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.56
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-[4-(triazol-1-yl)butyl]-N-[[2-[(E)-2-[4-(trifluoromethylsulfinyl)phenyl]ethenyl]-1,3-oxazol-4-yl]methyl]aniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[4-(triazol-1-yl)butyl]-N-[[2-[(E)-2-[4-(trifluoromethylsulfinyl)phenyl]ethenyl]-1,3-oxazol-4-yl]methyl]aniline?
The IUPAC name of 4-[4-(triazol-1-yl)butyl]-N-[[2-[(E)-2-[4-(trifluoromethylsulfinyl)phenyl]ethenyl]-1,3-oxazol-4-yl]methyl]aniline (CID 11260841) is 4-[4-(triazol-1-yl)butyl]-N-[[2-[(E)-2-[4-(trifluoromethylsulfinyl)phenyl]ethenyl]-1,3-oxazol-4-yl]methyl]aniline.
What is the SMILES notation for 4-[4-(triazol-1-yl)butyl]-N-[[2-[(E)-2-[4-(trifluoromethylsulfinyl)phenyl]ethenyl]-1,3-oxazol-4-yl]methyl]aniline?
The canonical SMILES for 4-[4-(triazol-1-yl)butyl]-N-[[2-[(E)-2-[4-(trifluoromethylsulfinyl)phenyl]ethenyl]-1,3-oxazol-4-yl]methyl]aniline is O=S(c1ccc(/C=C/c2nc(CNc3ccc(CCCCn4ccnn4)cc3)co2)cc1)C(F)(F)F.
What is the InChIKey of 4-[4-(triazol-1-yl)butyl]-N-[[2-[(E)-2-[4-(trifluoromethylsulfinyl)phenyl]ethenyl]-1,3-oxazol-4-yl]methyl]aniline?
The InChIKey is PARIVUGDFNLQEG-MDWZMJQESA-N. The full InChI is InChI=1S/C25H24F3N5O2S/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/h4-14,16,18,29H,1-3,15,17H2/b13-8+.
What are the key properties of 4-[4-(triazol-1-yl)butyl]-N-[[2-[(E)-2-[4-(trifluoromethylsulfinyl)phenyl]ethenyl]-1,3-oxazol-4-yl]methyl]aniline?
4-[4-(triazol-1-yl)butyl]-N-[[2-[(E)-2-[4-(trifluoromethylsulfinyl)phenyl]ethenyl]-1,3-oxazol-4-yl]methyl]aniline has a molecular weight of 515.56 g/mol, XLogP of 5.70, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(triazol-1-yl)butyl]-N-[[2-[(E)-2-[4-(trifluoromethylsulfinyl)phenyl]ethenyl]-1,3-oxazol-4-yl]methyl]aniline is sourced from PubChem (CID 11260841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).