[3-[(2-ethyl-1,2,4-triazol-3-yl)methoxy]-5-fluorophenyl]boronic acid

C11H13BFN3O3 — CID 81331669

IUPAC[3-[(2-ethyl-1,2,4-triazol-3-yl)methoxy]-5-fluorophenyl]boronic acid
SMILESCCn1ncnc1COc1cc(F)cc(B(O)O)c1
InChIInChI=1S/C11H13BFN3O3/c1-2-16-11(14-7-15-16)6-19-10-4-8(12(17)18)3-9(13)5-10/h3-5,7,17-18H,2,6H2,1H3
InChIKeyXUGIUFBVCOGRMH-UHFFFAOYSA-N
MW265.05 g/mol
LogP-0.30
Rot. Bonds5

About [3-[(2-ethyl-1,2,4-triazol-3-yl)methoxy]-5-fluorophenyl]boronic acid

[3-[(2-ethyl-1,2,4-triazol-3-yl)methoxy]-5-fluorophenyl]boronic acid (PubChem CID 81331669) has the molecular formula C11H13BFN3O3 and a molecular weight of 265.05 g/mol. Its IUPAC name is [3-[(2-ethyl-1,2,4-triazol-3-yl)methoxy]-5-fluorophenyl]boronic acid.

Molecular Properties

Compound Name[3-[(2-ethyl-1,2,4-triazol-3-yl)methoxy]-5-fluorophenyl]boronic acid
PubChem CID81331669
Molecular FormulaC11H13BFN3O3
Molecular Weight265.05 g/mol
Exact Mass265.10
IUPAC Name[3-[(2-ethyl-1,2,4-triazol-3-yl)methoxy]-5-fluorophenyl]boronic acid
SMILESCCn1ncnc1COc1cc(F)cc(B(O)O)c1
InChIInChI=1S/C11H13BFN3O3/c1-2-16-11(14-7-15-16)6-19-10-4-8(12(17)18)3-9(13)5-10/h3-5,7,17-18H,2,6H2,1H3
InChIKeyXUGIUFBVCOGRMH-UHFFFAOYSA-N
XLogP-0.30
TPSA80.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.05
LogP ≤ 5-0.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-[(3-bromo-5-fluorophenoxy)methyl]-1-ethyl-1,2,4-triazole
CID 81331786
[3-[(2-ethyl-5-methylpyrazol-3-yl)methoxy]-5-fluorophenyl]boronic acid
CID 81332077
(1S)-1-[4-[(2-ethyl-1,2,4-triazol-3-yl)methoxy]-2-fluorophenyl]ethanol
CID 107720517
[3-fluoro-5-[(4-methylphenyl)methoxy]phenyl]boronic acid
CID 81332002
4-[(2-ethyl-1,2,4-triazol-3-yl)methoxy]aniline
CID 63771178
[3-[(1-butan-2-ylpyrazol-3-yl)methoxy]-5-fluorophenyl]boronic acid
CID 81313801
1-[4-[(2-ethyl-1,2,4-triazol-3-yl)methoxy]-3,5-difluorophenyl]-N-methylmethanamine
CID 79891622
[3-fluoro-5-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]boronic acid
CID 82892471
2-chloro-4-[(2-ethyl-1,2,4-triazol-3-yl)methoxy]benzenecarbothioamide
CID 102724258
(2-ethyl-1,2,4-triazol-3-yl)methanol
CID 11412385
[3-(cyclopropylmethoxy)-5-fluorophenyl]boronic acid
CID 81332154
4-[(2-ethyl-1,2,4-triazol-3-yl)methoxy]-3-fluorobenzonitrile
CID 107143302

Frequently Asked Questions

What is the IUPAC name of [3-[(2-ethyl-1,2,4-triazol-3-yl)methoxy]-5-fluorophenyl]boronic acid?
The IUPAC name of [3-[(2-ethyl-1,2,4-triazol-3-yl)methoxy]-5-fluorophenyl]boronic acid (CID 81331669) is [3-[(2-ethyl-1,2,4-triazol-3-yl)methoxy]-5-fluorophenyl]boronic acid.
What is the SMILES notation for [3-[(2-ethyl-1,2,4-triazol-3-yl)methoxy]-5-fluorophenyl]boronic acid?
The canonical SMILES for [3-[(2-ethyl-1,2,4-triazol-3-yl)methoxy]-5-fluorophenyl]boronic acid is CCn1ncnc1COc1cc(F)cc(B(O)O)c1.
What is the InChIKey of [3-[(2-ethyl-1,2,4-triazol-3-yl)methoxy]-5-fluorophenyl]boronic acid?
The InChIKey is XUGIUFBVCOGRMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BFN3O3/c1-2-16-11(14-7-15-16)6-19-10-4-8(12(17)18)3-9(13)5-10/h3-5,7,17-18H,2,6H2,1H3.
What are the key properties of [3-[(2-ethyl-1,2,4-triazol-3-yl)methoxy]-5-fluorophenyl]boronic acid?
[3-[(2-ethyl-1,2,4-triazol-3-yl)methoxy]-5-fluorophenyl]boronic acid has a molecular weight of 265.05 g/mol, XLogP of -0.30, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(2-ethyl-1,2,4-triazol-3-yl)methoxy]-5-fluorophenyl]boronic acid is sourced from PubChem (CID 81331669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).