3-[[2-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[4,3-a]pyridine-5-carbaldehyde

C15H10F3N3O — CID 117141134

IUPAC3-[[2-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[4,3-a]pyridine-5-carbaldehyde
SMILESO=Cc1cccc2nnc(Cc3ccccc3C(F)(F)F)n12
InChIInChI=1S/C15H10F3N3O/c16-15(17,18)12-6-2-1-4-10(12)8-14-20-19-13-7-3-5-11(9-22)21(13)14/h1-7,9H,8H2
InChIKeyXVSZAPVBKLBVOF-UHFFFAOYSA-N
MW305.26 g/mol
LogP3.15
Rot. Bonds3

About 3-[[2-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[4,3-a]pyridine-5-carbaldehyde

3-[[2-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[4,3-a]pyridine-5-carbaldehyde (PubChem CID 117141134) has the molecular formula C15H10F3N3O and a molecular weight of 305.26 g/mol. Its IUPAC name is 3-[[2-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[4,3-a]pyridine-5-carbaldehyde.

Molecular Properties

Compound Name3-[[2-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[4,3-a]pyridine-5-carbaldehyde
PubChem CID117141134
Molecular FormulaC15H10F3N3O
Molecular Weight305.26 g/mol
Exact Mass305.08
IUPAC Name3-[[2-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[4,3-a]pyridine-5-carbaldehyde
SMILESO=Cc1cccc2nnc(Cc3ccccc3C(F)(F)F)n12
InChIInChI=1S/C15H10F3N3O/c16-15(17,18)12-6-2-1-4-10(12)8-14-20-19-13-7-3-5-11(9-22)21(13)14/h1-7,9H,8H2
InChIKeyXVSZAPVBKLBVOF-UHFFFAOYSA-N
XLogP3.15
TPSA47.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.26
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[4,3-a]pyridine-5-carbaldehyde?
The IUPAC name of 3-[[2-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[4,3-a]pyridine-5-carbaldehyde (CID 117141134) is 3-[[2-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[4,3-a]pyridine-5-carbaldehyde.
What is the SMILES notation for 3-[[2-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[4,3-a]pyridine-5-carbaldehyde?
The canonical SMILES for 3-[[2-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[4,3-a]pyridine-5-carbaldehyde is O=Cc1cccc2nnc(Cc3ccccc3C(F)(F)F)n12.
What is the InChIKey of 3-[[2-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[4,3-a]pyridine-5-carbaldehyde?
The InChIKey is XVSZAPVBKLBVOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10F3N3O/c16-15(17,18)12-6-2-1-4-10(12)8-14-20-19-13-7-3-5-11(9-22)21(13)14/h1-7,9H,8H2.
What are the key properties of 3-[[2-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[4,3-a]pyridine-5-carbaldehyde?
3-[[2-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[4,3-a]pyridine-5-carbaldehyde has a molecular weight of 305.26 g/mol, XLogP of 3.15, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[4,3-a]pyridine-5-carbaldehyde is sourced from PubChem (CID 117141134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).