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

C17H15FN4O3 — CID 166556457

IUPAC6-ethoxy-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]pyridine-2-carboxylic acid
SMILESCCOc1cc(-c2ccc(F)cc2-c2nncn2C)cc(C(=O)O)n1
InChIInChI=1S/C17H15FN4O3/c1-3-25-15-7-10(6-14(20-15)17(23)24)12-5-4-11(18)8-13(12)16-21-19-9-22(16)2/h4-9H,3H2,1-2H3,(H,23,24)
InChIKeyXQKCWCSPTWYHLK-UHFFFAOYSA-N
MW342.33 g/mol
LogP2.78
Rot. Bonds5

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

6-ethoxy-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]pyridine-2-carboxylic acid (PubChem CID 166556457) has the molecular formula C17H15FN4O3 and a molecular weight of 342.33 g/mol. Its IUPAC name is 6-ethoxy-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name6-ethoxy-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]pyridine-2-carboxylic acid
PubChem CID166556457
Molecular FormulaC17H15FN4O3
Molecular Weight342.33 g/mol
Exact Mass342.11
IUPAC Name6-ethoxy-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]pyridine-2-carboxylic acid
SMILESCCOc1cc(-c2ccc(F)cc2-c2nncn2C)cc(C(=O)O)n1
InChIInChI=1S/C17H15FN4O3/c1-3-25-15-7-10(6-14(20-15)17(23)24)12-5-4-11(18)8-13(12)16-21-19-9-22(16)2/h4-9H,3H2,1-2H3,(H,23,24)
InChIKeyXQKCWCSPTWYHLK-UHFFFAOYSA-N
XLogP2.78
TPSA90.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.33
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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-carboxylic acid?
The IUPAC name of 6-ethoxy-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]pyridine-2-carboxylic acid (CID 166556457) is 6-ethoxy-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]pyridine-2-carboxylic acid.
What is the SMILES notation for 6-ethoxy-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]pyridine-2-carboxylic acid?
The canonical SMILES for 6-ethoxy-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]pyridine-2-carboxylic acid is CCOc1cc(-c2ccc(F)cc2-c2nncn2C)cc(C(=O)O)n1.
What is the InChIKey of 6-ethoxy-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]pyridine-2-carboxylic acid?
The InChIKey is XQKCWCSPTWYHLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15FN4O3/c1-3-25-15-7-10(6-14(20-15)17(23)24)12-5-4-11(18)8-13(12)16-21-19-9-22(16)2/h4-9H,3H2,1-2H3,(H,23,24).
What are the key properties of 6-ethoxy-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]pyridine-2-carboxylic acid?
6-ethoxy-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]pyridine-2-carboxylic acid has a molecular weight of 342.33 g/mol, XLogP of 2.78, 5 rotatable bonds, 1 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-carboxylic acid is sourced from PubChem (CID 166556457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).