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

C14H12BF3N4O5S — CID 155685505

About [5-ethylsulfonyl-6-[3-oxo-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-2-yl]-3-pyridinyl]boronic acid

[5-ethylsulfonyl-6-[3-oxo-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-2-yl]-3-pyridinyl]boronic acid (PubChem CID 155685505) has the molecular formula C14H12BF3N4O5S and a molecular weight of 416.15 g/mol. Its IUPAC name is [5-ethylsulfonyl-6-[3-oxo-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-2-yl]-3-pyridinyl]boronic acid.

Molecular Properties

• Compound Name: [5-ethylsulfonyl-6-[3-oxo-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-2-yl]-3-pyridinyl]boronic acid
• PubChem CID: 155685505
• Molecular Formula: C14H12BF3N4O5S
• Molecular Weight: 416.15 g/mol
• Exact Mass: 416.06
• IUPAC Name: [5-ethylsulfonyl-6-[3-oxo-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-2-yl]-3-pyridinyl]boronic acid
• SMILES: CCS(=O)(=O)c1cc(B(O)O)cnc1-n1nc2ccc(C(F)(F)F)cn2c1=O
• InChI: InChI=1S/C14H12BF3N4O5S/c1-2-28(26,27)10-5-9(15(24)25)6-19-12(10)22-13(23)21-7-8(14(16,17)18)3-4-11(21)20-22/h3-7,24-25H,2H2,1H3
• InChIKey: JVRPXFZGENPXND-UHFFFAOYSA-N
• XLogP: -0.63
• TPSA: 126.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	416.15
LogP ≤ 5	-0.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [5-ethylsulfonyl-6-[3-oxo-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-2-yl]-3-pyridinyl]boronic acid?

The IUPAC name of [5-ethylsulfonyl-6-[3-oxo-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-2-yl]-3-pyridinyl]boronic acid (CID 155685505) is [5-ethylsulfonyl-6-[3-oxo-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-2-yl]-3-pyridinyl]boronic acid.

What is the SMILES notation for [5-ethylsulfonyl-6-[3-oxo-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-2-yl]-3-pyridinyl]boronic acid?

The canonical SMILES for [5-ethylsulfonyl-6-[3-oxo-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-2-yl]-3-pyridinyl]boronic acid is CCS(=O)(=O)c1cc(B(O)O)cnc1-n1nc2ccc(C(F)(F)F)cn2c1=O.

What is the InChIKey of [5-ethylsulfonyl-6-[3-oxo-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-2-yl]-3-pyridinyl]boronic acid?

The InChIKey is JVRPXFZGENPXND-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BF3N4O5S/c1-2-28(26,27)10-5-9(15(24)25)6-19-12(10)22-13(23)21-7-8(14(16,17)18)3-4-11(21)20-22/h3-7,24-25H,2H2,1H3.

What are the key properties of [5-ethylsulfonyl-6-[3-oxo-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-2-yl]-3-pyridinyl]boronic acid?

[5-ethylsulfonyl-6-[3-oxo-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-2-yl]-3-pyridinyl]boronic acid has a molecular weight of 416.15 g/mol, XLogP of -0.63, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [5-ethylsulfonyl-6-[3-oxo-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-2-yl]-3-pyridinyl]boronic acid is sourced from PubChem (CID 155685505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).