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

C14H8BBrF6N6O2 — CID 157312951

IUPAC6-bromo-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine;[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]boronic acid
SMILESFC(F)(F)c1nnc2ccc(Br)cn12.OB(O)c1ccc2nnc(C(F)(F)F)n2c1
InChIInChI=1S/C7H5BF3N3O2.C7H3BrF3N3/c9-7(10,11)6-13-12-5-2-1-4(8(15)16)3-14(5)6;8-4-1-2-5-12-13-6(7(9,10)11)14(5)3-4/h1-3,15-16H;1-3H
InChIKeyBDGFSGAWUZNMFQ-UHFFFAOYSA-N
MW496.96 g/mol
LogP1.94
Rot. Bonds1

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

6-bromo-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine;[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]boronic acid (PubChem CID 157312951) has the molecular formula C14H8BBrF6N6O2 and a molecular weight of 496.96 g/mol. Its IUPAC name is 6-bromo-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine;[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]boronic acid.

Molecular Properties

Compound Name6-bromo-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine;[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]boronic acid
PubChem CID157312951
Molecular FormulaC14H8BBrF6N6O2
Molecular Weight496.96 g/mol
Exact Mass495.99
IUPAC Name6-bromo-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine;[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]boronic acid
SMILESFC(F)(F)c1nnc2ccc(Br)cn12.OB(O)c1ccc2nnc(C(F)(F)F)n2c1
InChIInChI=1S/C7H5BF3N3O2.C7H3BrF3N3/c9-7(10,11)6-13-12-5-2-1-4(8(15)16)3-14(5)6;8-4-1-2-5-12-13-6(7(9,10)11)14(5)3-4/h1-3,15-16H;1-3H
InChIKeyBDGFSGAWUZNMFQ-UHFFFAOYSA-N
XLogP1.94
TPSA100.84 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.96
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 6-bromo-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine;[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]boronic acid with MolForge

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Related Compounds

3-([1,2,4]Triazolo[4,3-a]pyridin-3-ylmethyl)-[1,2,4]triazolo[4,3-a]pyridine
CID 255202
6-Bromo-3-(trifluoromethyl)-(1,2,4)triazolo(4,3-a)pyridine
CID 58118906
6-Bromo-3-ethyl-[1,2,4]triazolo[4,3-a]pyridine
CID 66570419
7-Bromo-3-(trifluoromethyl)-(1,2,4)triazolo(4,3-a)pyridine
CID 74891411
3-(5-Bromo-2-pyridinyl)-[1,2,4]triazolo[4,3-a]pyridine
CID 139230150
3-[Difluoro-(1-phenyltetrazol-5-yl)methyl]-[1,2,4]triazolo[4,3-a]pyridine
CID 46829348
6-Bromo-3-isopropyl-[1,2,4]triazolo[4,3-a]pyridine
CID 11651644
6-[4-(5-Bromopyridin-2-yl)piperazin-1-yl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine
CID 36833689
6-Bromo-3-(chlorodifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine
CID 58118909
3-(Trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-6-ylboronic acid
CID 58118915
2-(6-Bromo-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2,2-difluoroethanol
CID 58118922
6-Bromo-3-(1,1-difluoro-2-methoxyethyl)-[1,2,4]triazolo[4,3-a]pyridine
CID 58118956

Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine;[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]boronic acid?
The IUPAC name of 6-bromo-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine;[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]boronic acid (CID 157312951) is 6-bromo-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine;[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]boronic acid.
What is the SMILES notation for 6-bromo-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine;[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]boronic acid?
The canonical SMILES for 6-bromo-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine;[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]boronic acid is FC(F)(F)c1nnc2ccc(Br)cn12.OB(O)c1ccc2nnc(C(F)(F)F)n2c1.
What is the InChIKey of 6-bromo-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine;[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]boronic acid?
The InChIKey is BDGFSGAWUZNMFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5BF3N3O2.C7H3BrF3N3/c9-7(10,11)6-13-12-5-2-1-4(8(15)16)3-14(5)6;8-4-1-2-5-12-13-6(7(9,10)11)14(5)3-4/h1-3,15-16H;1-3H.
What are the key properties of 6-bromo-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine;[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]boronic acid?
6-bromo-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine;[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]boronic acid has a molecular weight of 496.96 g/mol, XLogP of 1.94, 1 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine;[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]boronic acid is sourced from PubChem (CID 157312951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).