2-tert-butyl-7-(trifluoromethyl)-3H-[1,2,4]triazolo[1,5-a]pyridin-5-one

C11H12F3N3O — CID 165478538

IUPAC2-tert-butyl-7-(trifluoromethyl)-3H-[1,2,4]triazolo[1,5-a]pyridin-5-one
SMILESCC(C)(C)c1nc2cc(C(F)(F)F)cc(=O)n2[nH]1
InChIInChI=1S/C11H12F3N3O/c1-10(2,3)9-15-7-4-6(11(12,13)14)5-8(18)17(7)16-9/h4-5H,1-3H3,(H,15,16)
InChIKeyIVHSTADOAUKBFO-UHFFFAOYSA-N
MW259.23 g/mol
LogP2.34
Rot. Bonds

About 2-tert-butyl-7-(trifluoromethyl)-3H-[1,2,4]triazolo[1,5-a]pyridin-5-one

2-tert-butyl-7-(trifluoromethyl)-3H-[1,2,4]triazolo[1,5-a]pyridin-5-one (PubChem CID 165478538) has the molecular formula C11H12F3N3O and a molecular weight of 259.23 g/mol. Its IUPAC name is 2-tert-butyl-7-(trifluoromethyl)-3H-[1,2,4]triazolo[1,5-a]pyridin-5-one.

Molecular Properties

Compound Name2-tert-butyl-7-(trifluoromethyl)-3H-[1,2,4]triazolo[1,5-a]pyridin-5-one
PubChem CID165478538
Molecular FormulaC11H12F3N3O
Molecular Weight259.23 g/mol
Exact Mass259.09
IUPAC Name2-tert-butyl-7-(trifluoromethyl)-3H-[1,2,4]triazolo[1,5-a]pyridin-5-one
SMILESCC(C)(C)c1nc2cc(C(F)(F)F)cc(=O)n2[nH]1
InChIInChI=1S/C11H12F3N3O/c1-10(2,3)9-15-7-4-6(11(12,13)14)5-8(18)17(7)16-9/h4-5H,1-3H3,(H,15,16)
InChIKeyIVHSTADOAUKBFO-UHFFFAOYSA-N
XLogP2.34
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.23
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-7-(trifluoromethyl)-3H-[1,2,4]triazolo[1,5-a]pyridin-5-one?
The IUPAC name of 2-tert-butyl-7-(trifluoromethyl)-3H-[1,2,4]triazolo[1,5-a]pyridin-5-one (CID 165478538) is 2-tert-butyl-7-(trifluoromethyl)-3H-[1,2,4]triazolo[1,5-a]pyridin-5-one.
What is the SMILES notation for 2-tert-butyl-7-(trifluoromethyl)-3H-[1,2,4]triazolo[1,5-a]pyridin-5-one?
The canonical SMILES for 2-tert-butyl-7-(trifluoromethyl)-3H-[1,2,4]triazolo[1,5-a]pyridin-5-one is CC(C)(C)c1nc2cc(C(F)(F)F)cc(=O)n2[nH]1.
What is the InChIKey of 2-tert-butyl-7-(trifluoromethyl)-3H-[1,2,4]triazolo[1,5-a]pyridin-5-one?
The InChIKey is IVHSTADOAUKBFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F3N3O/c1-10(2,3)9-15-7-4-6(11(12,13)14)5-8(18)17(7)16-9/h4-5H,1-3H3,(H,15,16).
What are the key properties of 2-tert-butyl-7-(trifluoromethyl)-3H-[1,2,4]triazolo[1,5-a]pyridin-5-one?
2-tert-butyl-7-(trifluoromethyl)-3H-[1,2,4]triazolo[1,5-a]pyridin-5-one has a molecular weight of 259.23 g/mol, XLogP of 2.34, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-7-(trifluoromethyl)-3H-[1,2,4]triazolo[1,5-a]pyridin-5-one is sourced from PubChem (CID 165478538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).