[2-fluoro-5-[(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]phenyl]boronic acid

C13H15BFN3O3 — CID 62936487

IUPAC[2-fluoro-5-[(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]phenyl]boronic acid
SMILESO=c1n(Cc2ccc(F)c(B(O)O)c2)nc2n1CCCC2
InChIInChI=1S/C13H15BFN3O3/c15-11-5-4-9(7-10(11)14(20)21)8-18-13(19)17-6-2-1-3-12(17)16-18/h4-5,7,20-21H,1-3,6,8H2
InChIKeyFBSJFCUBYGVTNS-UHFFFAOYSA-N
MW291.09 g/mol
LogP-0.75
Rot. Bonds3

About [2-fluoro-5-[(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]phenyl]boronic acid

[2-fluoro-5-[(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]phenyl]boronic acid (PubChem CID 62936487) has the molecular formula C13H15BFN3O3 and a molecular weight of 291.09 g/mol. Its IUPAC name is [2-fluoro-5-[(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]phenyl]boronic acid.

Molecular Properties

Compound Name[2-fluoro-5-[(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]phenyl]boronic acid
PubChem CID62936487
Molecular FormulaC13H15BFN3O3
Molecular Weight291.09 g/mol
Exact Mass291.12
IUPAC Name[2-fluoro-5-[(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]phenyl]boronic acid
SMILESO=c1n(Cc2ccc(F)c(B(O)O)c2)nc2n1CCCC2
InChIInChI=1S/C13H15BFN3O3/c15-11-5-4-9(7-10(11)14(20)21)8-18-13(19)17-6-2-1-3-12(17)16-18/h4-5,7,20-21H,1-3,6,8H2
InChIKeyFBSJFCUBYGVTNS-UHFFFAOYSA-N
XLogP-0.75
TPSA80.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.09
LogP ≤ 5-0.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-fluoro-5-[(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]phenyl]boronic acid?
The IUPAC name of [2-fluoro-5-[(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]phenyl]boronic acid (CID 62936487) is [2-fluoro-5-[(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]phenyl]boronic acid.
What is the SMILES notation for [2-fluoro-5-[(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]phenyl]boronic acid?
The canonical SMILES for [2-fluoro-5-[(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]phenyl]boronic acid is O=c1n(Cc2ccc(F)c(B(O)O)c2)nc2n1CCCC2.
What is the InChIKey of [2-fluoro-5-[(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]phenyl]boronic acid?
The InChIKey is FBSJFCUBYGVTNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BFN3O3/c15-11-5-4-9(7-10(11)14(20)21)8-18-13(19)17-6-2-1-3-12(17)16-18/h4-5,7,20-21H,1-3,6,8H2.
What are the key properties of [2-fluoro-5-[(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]phenyl]boronic acid?
[2-fluoro-5-[(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]phenyl]boronic acid has a molecular weight of 291.09 g/mol, XLogP of -0.75, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-fluoro-5-[(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]phenyl]boronic acid is sourced from PubChem (CID 62936487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).