6-ethoxy-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]pyridine-2-carbaldehyde

C17H15FN4O2 — CID 166556269

IUPAC6-ethoxy-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]pyridine-2-carbaldehyde
SMILESCCOc1cc(-c2ccc(F)cc2-c2nncn2C)cc(C=O)n1
InChIInChI=1S/C17H15FN4O2/c1-3-24-16-7-11(6-13(9-23)20-16)14-5-4-12(18)8-15(14)17-21-19-10-22(17)2/h4-10H,3H2,1-2H3
InChIKeyRKXAPVJWOHRWDN-UHFFFAOYSA-N
MW326.33 g/mol
LogP2.89
Rot. Bonds5

About 6-ethoxy-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]pyridine-2-carbaldehyde

6-ethoxy-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]pyridine-2-carbaldehyde (PubChem CID 166556269) has the molecular formula C17H15FN4O2 and a molecular weight of 326.33 g/mol. Its IUPAC name is 6-ethoxy-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]pyridine-2-carbaldehyde.

Molecular Properties

Compound Name6-ethoxy-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]pyridine-2-carbaldehyde
PubChem CID166556269
Molecular FormulaC17H15FN4O2
Molecular Weight326.33 g/mol
Exact Mass326.12
IUPAC Name6-ethoxy-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]pyridine-2-carbaldehyde
SMILESCCOc1cc(-c2ccc(F)cc2-c2nncn2C)cc(C=O)n1
InChIInChI=1S/C17H15FN4O2/c1-3-24-16-7-11(6-13(9-23)20-16)14-5-4-12(18)8-15(14)17-21-19-10-22(17)2/h4-10H,3H2,1-2H3
InChIKeyRKXAPVJWOHRWDN-UHFFFAOYSA-N
XLogP2.89
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.33
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-ethoxy-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]pyridine-2-carbaldehyde?
The IUPAC name of 6-ethoxy-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]pyridine-2-carbaldehyde (CID 166556269) is 6-ethoxy-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]pyridine-2-carbaldehyde.
What is the SMILES notation for 6-ethoxy-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]pyridine-2-carbaldehyde?
The canonical SMILES for 6-ethoxy-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]pyridine-2-carbaldehyde is CCOc1cc(-c2ccc(F)cc2-c2nncn2C)cc(C=O)n1.
What is the InChIKey of 6-ethoxy-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]pyridine-2-carbaldehyde?
The InChIKey is RKXAPVJWOHRWDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15FN4O2/c1-3-24-16-7-11(6-13(9-23)20-16)14-5-4-12(18)8-15(14)17-21-19-10-22(17)2/h4-10H,3H2,1-2H3.
What are the key properties of 6-ethoxy-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]pyridine-2-carbaldehyde?
6-ethoxy-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]pyridine-2-carbaldehyde has a molecular weight of 326.33 g/mol, XLogP of 2.89, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethoxy-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]pyridine-2-carbaldehyde is sourced from PubChem (CID 166556269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).