[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]boronic acid

C7H5BF3N3O2 — CID 58118915

IUPAC[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]boronic acid
SMILESOB(O)c1ccc2nnc(C(F)(F)F)n2c1
InChIInChI=1S/C7H5BF3N3O2/c9-7(10,11)6-13-12-5-2-1-4(8(15)16)3-14(5)6/h1-3,15-16H
InChIKeyGTQXSNVMLRGFCA-UHFFFAOYSA-N
MW230.94 g/mol
LogP-0.57
Rot. Bonds1

About [3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]boronic acid

[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]boronic acid (PubChem CID 58118915) has the molecular formula C7H5BF3N3O2 and a molecular weight of 230.94 g/mol. Its IUPAC name is [3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]boronic acid.

Molecular Properties

Compound Name[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]boronic acid
PubChem CID58118915
Molecular FormulaC7H5BF3N3O2
Molecular Weight230.94 g/mol
Exact Mass231.04
IUPAC Name[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]boronic acid
SMILESOB(O)c1ccc2nnc(C(F)(F)F)n2c1
InChIInChI=1S/C7H5BF3N3O2/c9-7(10,11)6-13-12-5-2-1-4(8(15)16)3-14(5)6/h1-3,15-16H
InChIKeyGTQXSNVMLRGFCA-UHFFFAOYSA-N
XLogP-0.57
TPSA70.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.94
LogP ≤ 5-0.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 [3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]boronic acid?
The IUPAC name of [3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]boronic acid (CID 58118915) is [3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]boronic acid.
What is the SMILES notation for [3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]boronic acid?
The canonical SMILES for [3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]boronic acid is OB(O)c1ccc2nnc(C(F)(F)F)n2c1.
What is the InChIKey of [3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]boronic acid?
The InChIKey is GTQXSNVMLRGFCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5BF3N3O2/c9-7(10,11)6-13-12-5-2-1-4(8(15)16)3-14(5)6/h1-3,15-16H.
What are the key properties of [3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]boronic acid?
[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]boronic acid has a molecular weight of 230.94 g/mol, XLogP of -0.57, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]boronic acid is sourced from PubChem (CID 58118915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).