[2-fluoro-5-[(3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl)methyl]phenyl]boronic acid

C12H10BFN4O3 — CID 66274109

IUPAC[2-fluoro-5-[(3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl)methyl]phenyl]boronic acid
SMILESO=c1n(Cc2ccc(F)c(B(O)O)c2)nc2cnccn12
InChIInChI=1S/C12H10BFN4O3/c14-10-2-1-8(5-9(10)13(20)21)7-18-12(19)17-4-3-15-6-11(17)16-18/h1-6,20-21H,7H2
InChIKeyFSSNSYDRNCNVSC-UHFFFAOYSA-N
MW288.05 g/mol
LogP-1.24
Rot. Bonds3

About [2-fluoro-5-[(3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl)methyl]phenyl]boronic acid

[2-fluoro-5-[(3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl)methyl]phenyl]boronic acid (PubChem CID 66274109) has the molecular formula C12H10BFN4O3 and a molecular weight of 288.05 g/mol. Its IUPAC name is [2-fluoro-5-[(3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl)methyl]phenyl]boronic acid.

Molecular Properties

Compound Name[2-fluoro-5-[(3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl)methyl]phenyl]boronic acid
PubChem CID66274109
Molecular FormulaC12H10BFN4O3
Molecular Weight288.05 g/mol
Exact Mass288.08
IUPAC Name[2-fluoro-5-[(3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl)methyl]phenyl]boronic acid
SMILESO=c1n(Cc2ccc(F)c(B(O)O)c2)nc2cnccn12
InChIInChI=1S/C12H10BFN4O3/c14-10-2-1-8(5-9(10)13(20)21)7-18-12(19)17-4-3-15-6-11(17)16-18/h1-6,20-21H,7H2
InChIKeyFSSNSYDRNCNVSC-UHFFFAOYSA-N
XLogP-1.24
TPSA92.65 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.05
LogP ≤ 5-1.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-[1,2,4]triazolo[4,3-a]pyrazin-2-yl)methyl]phenyl]boronic acid?
The IUPAC name of [2-fluoro-5-[(3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl)methyl]phenyl]boronic acid (CID 66274109) is [2-fluoro-5-[(3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl)methyl]phenyl]boronic acid.
What is the SMILES notation for [2-fluoro-5-[(3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl)methyl]phenyl]boronic acid?
The canonical SMILES for [2-fluoro-5-[(3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl)methyl]phenyl]boronic acid is O=c1n(Cc2ccc(F)c(B(O)O)c2)nc2cnccn12.
What is the InChIKey of [2-fluoro-5-[(3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl)methyl]phenyl]boronic acid?
The InChIKey is FSSNSYDRNCNVSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BFN4O3/c14-10-2-1-8(5-9(10)13(20)21)7-18-12(19)17-4-3-15-6-11(17)16-18/h1-6,20-21H,7H2.
What are the key properties of [2-fluoro-5-[(3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl)methyl]phenyl]boronic acid?
[2-fluoro-5-[(3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl)methyl]phenyl]boronic acid has a molecular weight of 288.05 g/mol, XLogP of -1.24, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-fluoro-5-[(3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl)methyl]phenyl]boronic acid is sourced from PubChem (CID 66274109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).