3-[[4-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[4,3-a]pyridine-6-carbaldehyde

C15H10F3N3O — CID 117138638

IUPAC3-[[4-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[4,3-a]pyridine-6-carbaldehyde
SMILESO=Cc1ccc2nnc(Cc3ccc(C(F)(F)F)cc3)n2c1
InChIInChI=1S/C15H10F3N3O/c16-15(17,18)12-4-1-10(2-5-12)7-14-20-19-13-6-3-11(9-22)8-21(13)14/h1-6,8-9H,7H2
InChIKeyCXMMTTYQALLWHI-UHFFFAOYSA-N
MW305.26 g/mol
LogP3.15
Rot. Bonds3

About 3-[[4-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[4,3-a]pyridine-6-carbaldehyde

3-[[4-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[4,3-a]pyridine-6-carbaldehyde (PubChem CID 117138638) has the molecular formula C15H10F3N3O and a molecular weight of 305.26 g/mol. Its IUPAC name is 3-[[4-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[4,3-a]pyridine-6-carbaldehyde.

Molecular Properties

Compound Name3-[[4-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[4,3-a]pyridine-6-carbaldehyde
PubChem CID117138638
Molecular FormulaC15H10F3N3O
Molecular Weight305.26 g/mol
Exact Mass305.08
IUPAC Name3-[[4-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[4,3-a]pyridine-6-carbaldehyde
SMILESO=Cc1ccc2nnc(Cc3ccc(C(F)(F)F)cc3)n2c1
InChIInChI=1S/C15H10F3N3O/c16-15(17,18)12-4-1-10(2-5-12)7-14-20-19-13-6-3-11(9-22)8-21(13)14/h1-6,8-9H,7H2
InChIKeyCXMMTTYQALLWHI-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-[[4-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[4,3-a]pyridine-6-carbaldehyde?
The IUPAC name of 3-[[4-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[4,3-a]pyridine-6-carbaldehyde (CID 117138638) is 3-[[4-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[4,3-a]pyridine-6-carbaldehyde.
What is the SMILES notation for 3-[[4-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[4,3-a]pyridine-6-carbaldehyde?
The canonical SMILES for 3-[[4-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[4,3-a]pyridine-6-carbaldehyde is O=Cc1ccc2nnc(Cc3ccc(C(F)(F)F)cc3)n2c1.
What is the InChIKey of 3-[[4-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[4,3-a]pyridine-6-carbaldehyde?
The InChIKey is CXMMTTYQALLWHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10F3N3O/c16-15(17,18)12-4-1-10(2-5-12)7-14-20-19-13-6-3-11(9-22)8-21(13)14/h1-6,8-9H,7H2.
What are the key properties of 3-[[4-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[4,3-a]pyridine-6-carbaldehyde?
3-[[4-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[4,3-a]pyridine-6-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-[[4-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[4,3-a]pyridine-6-carbaldehyde is sourced from PubChem (CID 117138638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).