3-fluoro-2-hydroxy-5-[(E)-2-[4-(5-oxo-1H-1,2,4-triazol-4-yl)phenyl]ethenyl]benzaldehyde

C17H12FN3O3 — CID 139552154

IUPAC3-fluoro-2-hydroxy-5-[(E)-2-[4-(5-oxo-1H-1,2,4-triazol-4-yl)phenyl]ethenyl]benzaldehyde
SMILESO=Cc1cc(/C=C/c2ccc(-n3cn[nH]c3=O)cc2)cc(F)c1O
InChIInChI=1S/C17H12FN3O3/c18-15-8-12(7-13(9-22)16(15)23)2-1-11-3-5-14(6-4-11)21-10-19-20-17(21)24/h1-10,23H,(H,20,24)/b2-1+
InChIKeyZJWSLHLVAZKHKZ-OWOJBTEDSA-N
MW325.30 g/mol
LogP2.39
Rot. Bonds4

About 3-fluoro-2-hydroxy-5-[(E)-2-[4-(5-oxo-1H-1,2,4-triazol-4-yl)phenyl]ethenyl]benzaldehyde

3-fluoro-2-hydroxy-5-[(E)-2-[4-(5-oxo-1H-1,2,4-triazol-4-yl)phenyl]ethenyl]benzaldehyde (PubChem CID 139552154) has the molecular formula C17H12FN3O3 and a molecular weight of 325.30 g/mol. Its IUPAC name is 3-fluoro-2-hydroxy-5-[(E)-2-[4-(5-oxo-1H-1,2,4-triazol-4-yl)phenyl]ethenyl]benzaldehyde.

Molecular Properties

Compound Name3-fluoro-2-hydroxy-5-[(E)-2-[4-(5-oxo-1H-1,2,4-triazol-4-yl)phenyl]ethenyl]benzaldehyde
PubChem CID139552154
Molecular FormulaC17H12FN3O3
Molecular Weight325.30 g/mol
Exact Mass325.09
IUPAC Name3-fluoro-2-hydroxy-5-[(E)-2-[4-(5-oxo-1H-1,2,4-triazol-4-yl)phenyl]ethenyl]benzaldehyde
SMILESO=Cc1cc(/C=C/c2ccc(-n3cn[nH]c3=O)cc2)cc(F)c1O
InChIInChI=1S/C17H12FN3O3/c18-15-8-12(7-13(9-22)16(15)23)2-1-11-3-5-14(6-4-11)21-10-19-20-17(21)24/h1-10,23H,(H,20,24)/b2-1+
InChIKeyZJWSLHLVAZKHKZ-OWOJBTEDSA-N
XLogP2.39
TPSA87.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.30
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-2-hydroxy-5-[(E)-2-[4-(5-oxo-1H-1,2,4-triazol-4-yl)phenyl]ethenyl]benzaldehyde?
The IUPAC name of 3-fluoro-2-hydroxy-5-[(E)-2-[4-(5-oxo-1H-1,2,4-triazol-4-yl)phenyl]ethenyl]benzaldehyde (CID 139552154) is 3-fluoro-2-hydroxy-5-[(E)-2-[4-(5-oxo-1H-1,2,4-triazol-4-yl)phenyl]ethenyl]benzaldehyde.
What is the SMILES notation for 3-fluoro-2-hydroxy-5-[(E)-2-[4-(5-oxo-1H-1,2,4-triazol-4-yl)phenyl]ethenyl]benzaldehyde?
The canonical SMILES for 3-fluoro-2-hydroxy-5-[(E)-2-[4-(5-oxo-1H-1,2,4-triazol-4-yl)phenyl]ethenyl]benzaldehyde is O=Cc1cc(/C=C/c2ccc(-n3cn[nH]c3=O)cc2)cc(F)c1O.
What is the InChIKey of 3-fluoro-2-hydroxy-5-[(E)-2-[4-(5-oxo-1H-1,2,4-triazol-4-yl)phenyl]ethenyl]benzaldehyde?
The InChIKey is ZJWSLHLVAZKHKZ-OWOJBTEDSA-N. The full InChI is InChI=1S/C17H12FN3O3/c18-15-8-12(7-13(9-22)16(15)23)2-1-11-3-5-14(6-4-11)21-10-19-20-17(21)24/h1-10,23H,(H,20,24)/b2-1+.
What are the key properties of 3-fluoro-2-hydroxy-5-[(E)-2-[4-(5-oxo-1H-1,2,4-triazol-4-yl)phenyl]ethenyl]benzaldehyde?
3-fluoro-2-hydroxy-5-[(E)-2-[4-(5-oxo-1H-1,2,4-triazol-4-yl)phenyl]ethenyl]benzaldehyde has a molecular weight of 325.30 g/mol, XLogP of 2.39, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-2-hydroxy-5-[(E)-2-[4-(5-oxo-1H-1,2,4-triazol-4-yl)phenyl]ethenyl]benzaldehyde is sourced from PubChem (CID 139552154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).