3-(5-bromopyrimidin-2-yl)-6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine

C11H9BrF3N5 — CID 167942900

IUPAC3-(5-bromopyrimidin-2-yl)-6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine
SMILESFC(F)(F)C1CCc2nnc(-c3ncc(Br)cn3)n2C1
InChIInChI=1S/C11H9BrF3N5/c12-7-3-16-9(17-4-7)10-19-18-8-2-1-6(5-20(8)10)11(13,14)15/h3-4,6H,1-2,5H2
InChIKeyKEDNQOOOVAFMLQ-UHFFFAOYSA-N
MW348.13 g/mol
LogP2.62
Rot. Bonds1

About 3-(5-bromopyrimidin-2-yl)-6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine

3-(5-bromopyrimidin-2-yl)-6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine (PubChem CID 167942900) has the molecular formula C11H9BrF3N5 and a molecular weight of 348.13 g/mol. Its IUPAC name is 3-(5-bromopyrimidin-2-yl)-6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine.

Molecular Properties

Compound Name3-(5-bromopyrimidin-2-yl)-6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine
PubChem CID167942900
Molecular FormulaC11H9BrF3N5
Molecular Weight348.13 g/mol
Exact Mass347.00
IUPAC Name3-(5-bromopyrimidin-2-yl)-6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine
SMILESFC(F)(F)C1CCc2nnc(-c3ncc(Br)cn3)n2C1
InChIInChI=1S/C11H9BrF3N5/c12-7-3-16-9(17-4-7)10-19-18-8-2-1-6(5-20(8)10)11(13,14)15/h3-4,6H,1-2,5H2
InChIKeyKEDNQOOOVAFMLQ-UHFFFAOYSA-N
XLogP2.62
TPSA56.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.13
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3-(5-bromopyrimidin-2-yl)-6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine 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 3-(5-bromopyrimidin-2-yl)-6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine?
The IUPAC name of 3-(5-bromopyrimidin-2-yl)-6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine (CID 167942900) is 3-(5-bromopyrimidin-2-yl)-6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine.
What is the SMILES notation for 3-(5-bromopyrimidin-2-yl)-6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine?
The canonical SMILES for 3-(5-bromopyrimidin-2-yl)-6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine is FC(F)(F)C1CCc2nnc(-c3ncc(Br)cn3)n2C1.
What is the InChIKey of 3-(5-bromopyrimidin-2-yl)-6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine?
The InChIKey is KEDNQOOOVAFMLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrF3N5/c12-7-3-16-9(17-4-7)10-19-18-8-2-1-6(5-20(8)10)11(13,14)15/h3-4,6H,1-2,5H2.
What are the key properties of 3-(5-bromopyrimidin-2-yl)-6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine?
3-(5-bromopyrimidin-2-yl)-6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine has a molecular weight of 348.13 g/mol, XLogP of 2.62, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-bromopyrimidin-2-yl)-6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine is sourced from PubChem (CID 167942900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).