5-chloro-2-fluoro-3-[2-(oxan-2-yl)triazol-4-yl]pyridine

C12H12ClFN4O — CID 163227677

IUPAC5-chloro-2-fluoro-3-[2-(oxan-2-yl)triazol-4-yl]pyridine
SMILESFc1ncc(Cl)cc1-c1cnn(C2CCCCO2)n1
InChIInChI=1S/C12H12ClFN4O/c13-8-5-9(12(14)15-6-8)10-7-16-18(17-10)11-3-1-2-4-19-11/h5-7,11H,1-4H2
InChIKeyXCURJXLGDHKQCS-UHFFFAOYSA-N
MW282.71 g/mol
LogP2.83
Rot. Bonds2

About 5-chloro-2-fluoro-3-[2-(oxan-2-yl)triazol-4-yl]pyridine

5-chloro-2-fluoro-3-[2-(oxan-2-yl)triazol-4-yl]pyridine (PubChem CID 163227677) has the molecular formula C12H12ClFN4O and a molecular weight of 282.71 g/mol. Its IUPAC name is 5-chloro-2-fluoro-3-[2-(oxan-2-yl)triazol-4-yl]pyridine.

Molecular Properties

Compound Name5-chloro-2-fluoro-3-[2-(oxan-2-yl)triazol-4-yl]pyridine
PubChem CID163227677
Molecular FormulaC12H12ClFN4O
Molecular Weight282.71 g/mol
Exact Mass282.07
IUPAC Name5-chloro-2-fluoro-3-[2-(oxan-2-yl)triazol-4-yl]pyridine
SMILESFc1ncc(Cl)cc1-c1cnn(C2CCCCO2)n1
InChIInChI=1S/C12H12ClFN4O/c13-8-5-9(12(14)15-6-8)10-7-16-18(17-10)11-3-1-2-4-19-11/h5-7,11H,1-4H2
InChIKeyXCURJXLGDHKQCS-UHFFFAOYSA-N
XLogP2.83
TPSA52.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.71
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-fluoro-3-[2-(oxan-2-yl)triazol-4-yl]pyridine?
The IUPAC name of 5-chloro-2-fluoro-3-[2-(oxan-2-yl)triazol-4-yl]pyridine (CID 163227677) is 5-chloro-2-fluoro-3-[2-(oxan-2-yl)triazol-4-yl]pyridine.
What is the SMILES notation for 5-chloro-2-fluoro-3-[2-(oxan-2-yl)triazol-4-yl]pyridine?
The canonical SMILES for 5-chloro-2-fluoro-3-[2-(oxan-2-yl)triazol-4-yl]pyridine is Fc1ncc(Cl)cc1-c1cnn(C2CCCCO2)n1.
What is the InChIKey of 5-chloro-2-fluoro-3-[2-(oxan-2-yl)triazol-4-yl]pyridine?
The InChIKey is XCURJXLGDHKQCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClFN4O/c13-8-5-9(12(14)15-6-8)10-7-16-18(17-10)11-3-1-2-4-19-11/h5-7,11H,1-4H2.
What are the key properties of 5-chloro-2-fluoro-3-[2-(oxan-2-yl)triazol-4-yl]pyridine?
5-chloro-2-fluoro-3-[2-(oxan-2-yl)triazol-4-yl]pyridine has a molecular weight of 282.71 g/mol, XLogP of 2.83, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-fluoro-3-[2-(oxan-2-yl)triazol-4-yl]pyridine is sourced from PubChem (CID 163227677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).