[2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]boronic acid

C6H4BF3N4O2 — CID 171812662

IUPAC[2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]boronic acid
SMILESOB(O)c1cnc2nc(C(F)(F)F)nn2c1
InChIInChI=1S/C6H4BF3N4O2/c8-6(9,10)4-12-5-11-1-3(7(15)16)2-14(5)13-4/h1-2,15-16H
InChIKeyDXRDLCWWDKKVHQ-UHFFFAOYSA-N
MW231.93 g/mol
LogP-1.18
Rot. Bonds1

About [2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]boronic acid

[2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]boronic acid (PubChem CID 171812662) has the molecular formula C6H4BF3N4O2 and a molecular weight of 231.93 g/mol. Its IUPAC name is [2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]boronic acid.

Molecular Properties

Compound Name[2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]boronic acid
PubChem CID171812662
Molecular FormulaC6H4BF3N4O2
Molecular Weight231.93 g/mol
Exact Mass232.04
IUPAC Name[2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]boronic acid
SMILESOB(O)c1cnc2nc(C(F)(F)F)nn2c1
InChIInChI=1S/C6H4BF3N4O2/c8-6(9,10)4-12-5-11-1-3(7(15)16)2-14(5)13-4/h1-2,15-16H
InChIKeyDXRDLCWWDKKVHQ-UHFFFAOYSA-N
XLogP-1.18
TPSA83.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.93
LogP ≤ 5-1.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]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 [2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]boronic acid?
The IUPAC name of [2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]boronic acid (CID 171812662) is [2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]boronic acid.
What is the SMILES notation for [2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]boronic acid?
The canonical SMILES for [2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]boronic acid is OB(O)c1cnc2nc(C(F)(F)F)nn2c1.
What is the InChIKey of [2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]boronic acid?
The InChIKey is DXRDLCWWDKKVHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4BF3N4O2/c8-6(9,10)4-12-5-11-1-3(7(15)16)2-14(5)13-4/h1-2,15-16H.
What are the key properties of [2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]boronic acid?
[2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]boronic acid has a molecular weight of 231.93 g/mol, XLogP of -1.18, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]boronic acid is sourced from PubChem (CID 171812662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).