[6-[1-(oxan-2-yl)-1,2,4-triazol-3-yl]-3-pyridinyl]boronic acid

C12H15BN4O3 — CID 126480339

IUPAC[6-[1-(oxan-2-yl)-1,2,4-triazol-3-yl]-3-pyridinyl]boronic acid
SMILESOB(O)c1ccc(-c2ncn(C3CCCCO3)n2)nc1
InChIInChI=1S/C12H15BN4O3/c18-13(19)9-4-5-10(14-7-9)12-15-8-17(16-12)11-3-1-2-6-20-11/h4-5,7-8,11,18-19H,1-3,6H2
InChIKeyGSVGTTUMAIUCPF-UHFFFAOYSA-N
MW274.09 g/mol
LogP-0.28
Rot. Bonds3

About [6-[1-(oxan-2-yl)-1,2,4-triazol-3-yl]-3-pyridinyl]boronic acid

[6-[1-(oxan-2-yl)-1,2,4-triazol-3-yl]-3-pyridinyl]boronic acid (PubChem CID 126480339) has the molecular formula C12H15BN4O3 and a molecular weight of 274.09 g/mol. Its IUPAC name is [6-[1-(oxan-2-yl)-1,2,4-triazol-3-yl]-3-pyridinyl]boronic acid.

Molecular Properties

Compound Name[6-[1-(oxan-2-yl)-1,2,4-triazol-3-yl]-3-pyridinyl]boronic acid
PubChem CID126480339
Molecular FormulaC12H15BN4O3
Molecular Weight274.09 g/mol
Exact Mass274.12
IUPAC Name[6-[1-(oxan-2-yl)-1,2,4-triazol-3-yl]-3-pyridinyl]boronic acid
SMILESOB(O)c1ccc(-c2ncn(C3CCCCO3)n2)nc1
InChIInChI=1S/C12H15BN4O3/c18-13(19)9-4-5-10(14-7-9)12-15-8-17(16-12)11-3-1-2-6-20-11/h4-5,7-8,11,18-19H,1-3,6H2
InChIKeyGSVGTTUMAIUCPF-UHFFFAOYSA-N
XLogP-0.28
TPSA93.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.09
LogP ≤ 5-0.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [6-[1-(oxan-2-yl)-1,2,4-triazol-3-yl]-3-pyridinyl]boronic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [6-[1-(oxan-2-yl)-1,2,4-triazol-3-yl]-3-pyridinyl]boronic acid?
The IUPAC name of [6-[1-(oxan-2-yl)-1,2,4-triazol-3-yl]-3-pyridinyl]boronic acid (CID 126480339) is [6-[1-(oxan-2-yl)-1,2,4-triazol-3-yl]-3-pyridinyl]boronic acid.
What is the SMILES notation for [6-[1-(oxan-2-yl)-1,2,4-triazol-3-yl]-3-pyridinyl]boronic acid?
The canonical SMILES for [6-[1-(oxan-2-yl)-1,2,4-triazol-3-yl]-3-pyridinyl]boronic acid is OB(O)c1ccc(-c2ncn(C3CCCCO3)n2)nc1.
What is the InChIKey of [6-[1-(oxan-2-yl)-1,2,4-triazol-3-yl]-3-pyridinyl]boronic acid?
The InChIKey is GSVGTTUMAIUCPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BN4O3/c18-13(19)9-4-5-10(14-7-9)12-15-8-17(16-12)11-3-1-2-6-20-11/h4-5,7-8,11,18-19H,1-3,6H2.
What are the key properties of [6-[1-(oxan-2-yl)-1,2,4-triazol-3-yl]-3-pyridinyl]boronic acid?
[6-[1-(oxan-2-yl)-1,2,4-triazol-3-yl]-3-pyridinyl]boronic acid has a molecular weight of 274.09 g/mol, XLogP of -0.28, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[1-(oxan-2-yl)-1,2,4-triazol-3-yl]-3-pyridinyl]boronic acid is sourced from PubChem (CID 126480339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).