[6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-5-fluoro-2-[(1R)-1-fluoroethoxy]-3-pyridinyl]boronic acid

C12H15BF2N4O5 — CID 169021396

IUPAC[6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-5-fluoro-2-[(1R)-1-fluoroethoxy]-3-pyridinyl]boronic acid
SMILESCCn1c(CO)nn(-c2nc(O[C@@H](C)F)c(B(O)O)cc2F)c1=O
InChIInChI=1S/C12H15BF2N4O5/c1-3-18-9(5-20)17-19(12(18)21)10-8(15)4-7(13(22)23)11(16-10)24-6(2)14/h4,6,20,22-23H,3,5H2,1-2H3/t6-/m0/s1
InChIKeyUAEFULMQQXTKDG-LURJTMIESA-N
MW344.08 g/mol
LogP-1.55
Rot. Bonds6

About [6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-5-fluoro-2-[(1R)-1-fluoroethoxy]-3-pyridinyl]boronic acid

[6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-5-fluoro-2-[(1R)-1-fluoroethoxy]-3-pyridinyl]boronic acid (PubChem CID 169021396) has the molecular formula C12H15BF2N4O5 and a molecular weight of 344.08 g/mol. Its IUPAC name is [6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-5-fluoro-2-[(1R)-1-fluoroethoxy]-3-pyridinyl]boronic acid.

Molecular Properties

Compound Name[6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-5-fluoro-2-[(1R)-1-fluoroethoxy]-3-pyridinyl]boronic acid
PubChem CID169021396
Molecular FormulaC12H15BF2N4O5
Molecular Weight344.08 g/mol
Exact Mass344.11
IUPAC Name[6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-5-fluoro-2-[(1R)-1-fluoroethoxy]-3-pyridinyl]boronic acid
SMILESCCn1c(CO)nn(-c2nc(O[C@@H](C)F)c(B(O)O)cc2F)c1=O
InChIInChI=1S/C12H15BF2N4O5/c1-3-18-9(5-20)17-19(12(18)21)10-8(15)4-7(13(22)23)11(16-10)24-6(2)14/h4,6,20,22-23H,3,5H2,1-2H3/t6-/m0/s1
InChIKeyUAEFULMQQXTKDG-LURJTMIESA-N
XLogP-1.55
TPSA122.63 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.08
LogP ≤ 5-1.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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 [6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-5-fluoro-2-[(1R)-1-fluoroethoxy]-3-pyridinyl]boronic acid?
The IUPAC name of [6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-5-fluoro-2-[(1R)-1-fluoroethoxy]-3-pyridinyl]boronic acid (CID 169021396) is [6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-5-fluoro-2-[(1R)-1-fluoroethoxy]-3-pyridinyl]boronic acid.
What is the SMILES notation for [6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-5-fluoro-2-[(1R)-1-fluoroethoxy]-3-pyridinyl]boronic acid?
The canonical SMILES for [6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-5-fluoro-2-[(1R)-1-fluoroethoxy]-3-pyridinyl]boronic acid is CCn1c(CO)nn(-c2nc(O[C@@H](C)F)c(B(O)O)cc2F)c1=O.
What is the InChIKey of [6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-5-fluoro-2-[(1R)-1-fluoroethoxy]-3-pyridinyl]boronic acid?
The InChIKey is UAEFULMQQXTKDG-LURJTMIESA-N. The full InChI is InChI=1S/C12H15BF2N4O5/c1-3-18-9(5-20)17-19(12(18)21)10-8(15)4-7(13(22)23)11(16-10)24-6(2)14/h4,6,20,22-23H,3,5H2,1-2H3/t6-/m0/s1.
What are the key properties of [6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-5-fluoro-2-[(1R)-1-fluoroethoxy]-3-pyridinyl]boronic acid?
[6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-5-fluoro-2-[(1R)-1-fluoroethoxy]-3-pyridinyl]boronic acid has a molecular weight of 344.08 g/mol, XLogP of -1.55, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-5-fluoro-2-[(1R)-1-fluoroethoxy]-3-pyridinyl]boronic acid is sourced from PubChem (CID 169021396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).