3-(bromomethyl)-8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine

C8H4BrClF3N3 — CID 75176233

IUPAC3-(bromomethyl)-8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine
SMILESFC(F)(F)c1cc(Cl)c2nnc(CBr)n2c1
InChIInChI=1S/C8H4BrClF3N3/c9-2-6-14-15-7-5(10)1-4(3-16(6)7)8(11,12)13/h1,3H,2H2
InChIKeyZYJONKJSIZOVCA-UHFFFAOYSA-N
MW314.49 g/mol
LogP3.30
Rot. Bonds1

About 3-(bromomethyl)-8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine

3-(bromomethyl)-8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine (PubChem CID 75176233) has the molecular formula C8H4BrClF3N3 and a molecular weight of 314.49 g/mol. Its IUPAC name is 3-(bromomethyl)-8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine.

Molecular Properties

Compound Name3-(bromomethyl)-8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine
PubChem CID75176233
Molecular FormulaC8H4BrClF3N3
Molecular Weight314.49 g/mol
Exact Mass312.92
IUPAC Name3-(bromomethyl)-8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine
SMILESFC(F)(F)c1cc(Cl)c2nnc(CBr)n2c1
InChIInChI=1S/C8H4BrClF3N3/c9-2-6-14-15-7-5(10)1-4(3-16(6)7)8(11,12)13/h1,3H,2H2
InChIKeyZYJONKJSIZOVCA-UHFFFAOYSA-N
XLogP3.30
TPSA30.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.49
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(bromomethyl)-8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine?
The IUPAC name of 3-(bromomethyl)-8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine (CID 75176233) is 3-(bromomethyl)-8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine.
What is the SMILES notation for 3-(bromomethyl)-8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine?
The canonical SMILES for 3-(bromomethyl)-8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine is FC(F)(F)c1cc(Cl)c2nnc(CBr)n2c1.
What is the InChIKey of 3-(bromomethyl)-8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine?
The InChIKey is ZYJONKJSIZOVCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4BrClF3N3/c9-2-6-14-15-7-5(10)1-4(3-16(6)7)8(11,12)13/h1,3H,2H2.
What are the key properties of 3-(bromomethyl)-8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine?
3-(bromomethyl)-8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine has a molecular weight of 314.49 g/mol, XLogP of 3.30, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(bromomethyl)-8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine is sourced from PubChem (CID 75176233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).