4-(6-chloro-3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)-5-fluoro-2-prop-2-ynoxybenzonitrile

C16H8ClFN4O2 — CID 12040827

IUPAC4-(6-chloro-3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)-5-fluoro-2-prop-2-ynoxybenzonitrile
SMILESC#CCOc1cc(-n2nc3ccc(Cl)cn3c2=O)c(F)cc1C#N
InChIInChI=1S/C16H8ClFN4O2/c1-2-5-24-14-7-13(12(18)6-10(14)8-19)22-16(23)21-9-11(17)3-4-15(21)20-22/h1,3-4,6-7,9H,5H2
InChIKeyYLGUURBOJKFOPK-UHFFFAOYSA-N
MW342.72 g/mol
LogP2.16
Rot. Bonds3

About 4-(6-chloro-3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)-5-fluoro-2-prop-2-ynoxybenzonitrile

4-(6-chloro-3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)-5-fluoro-2-prop-2-ynoxybenzonitrile (PubChem CID 12040827) has the molecular formula C16H8ClFN4O2 and a molecular weight of 342.72 g/mol. Its IUPAC name is 4-(6-chloro-3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)-5-fluoro-2-prop-2-ynoxybenzonitrile.

Molecular Properties

Compound Name4-(6-chloro-3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)-5-fluoro-2-prop-2-ynoxybenzonitrile
PubChem CID12040827
Molecular FormulaC16H8ClFN4O2
Molecular Weight342.72 g/mol
Exact Mass342.03
IUPAC Name4-(6-chloro-3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)-5-fluoro-2-prop-2-ynoxybenzonitrile
SMILESC#CCOc1cc(-n2nc3ccc(Cl)cn3c2=O)c(F)cc1C#N
InChIInChI=1S/C16H8ClFN4O2/c1-2-5-24-14-7-13(12(18)6-10(14)8-19)22-16(23)21-9-11(17)3-4-15(21)20-22/h1,3-4,6-7,9H,5H2
InChIKeyYLGUURBOJKFOPK-UHFFFAOYSA-N
XLogP2.16
TPSA72.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.72
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(6-chloro-3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)-5-fluoro-2-prop-2-ynoxybenzonitrile?
The IUPAC name of 4-(6-chloro-3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)-5-fluoro-2-prop-2-ynoxybenzonitrile (CID 12040827) is 4-(6-chloro-3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)-5-fluoro-2-prop-2-ynoxybenzonitrile.
What is the SMILES notation for 4-(6-chloro-3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)-5-fluoro-2-prop-2-ynoxybenzonitrile?
The canonical SMILES for 4-(6-chloro-3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)-5-fluoro-2-prop-2-ynoxybenzonitrile is C#CCOc1cc(-n2nc3ccc(Cl)cn3c2=O)c(F)cc1C#N.
What is the InChIKey of 4-(6-chloro-3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)-5-fluoro-2-prop-2-ynoxybenzonitrile?
The InChIKey is YLGUURBOJKFOPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H8ClFN4O2/c1-2-5-24-14-7-13(12(18)6-10(14)8-19)22-16(23)21-9-11(17)3-4-15(21)20-22/h1,3-4,6-7,9H,5H2.
What are the key properties of 4-(6-chloro-3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)-5-fluoro-2-prop-2-ynoxybenzonitrile?
4-(6-chloro-3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)-5-fluoro-2-prop-2-ynoxybenzonitrile has a molecular weight of 342.72 g/mol, XLogP of 2.16, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-chloro-3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)-5-fluoro-2-prop-2-ynoxybenzonitrile is sourced from PubChem (CID 12040827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).