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

C11H13F2N3O — CID 165479216

IUPAC2-tert-butyl-7-(difluoromethyl)-3H-[1,2,4]triazolo[1,5-a]pyridin-5-one
SMILESCC(C)(C)c1nc2cc(C(F)F)cc(=O)n2[nH]1
InChIInChI=1S/C11H13F2N3O/c1-11(2,3)10-14-7-4-6(9(12)13)5-8(17)16(7)15-10/h4-5,9H,1-3H3,(H,14,15)
InChIKeyRJYQHXIYWBAYTB-UHFFFAOYSA-N
MW241.24 g/mol
LogP2.26
Rot. Bonds1

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

2-tert-butyl-7-(difluoromethyl)-3H-[1,2,4]triazolo[1,5-a]pyridin-5-one (PubChem CID 165479216) has the molecular formula C11H13F2N3O and a molecular weight of 241.24 g/mol. Its IUPAC name is 2-tert-butyl-7-(difluoromethyl)-3H-[1,2,4]triazolo[1,5-a]pyridin-5-one.

Molecular Properties

Compound Name2-tert-butyl-7-(difluoromethyl)-3H-[1,2,4]triazolo[1,5-a]pyridin-5-one
PubChem CID165479216
Molecular FormulaC11H13F2N3O
Molecular Weight241.24 g/mol
Exact Mass241.10
IUPAC Name2-tert-butyl-7-(difluoromethyl)-3H-[1,2,4]triazolo[1,5-a]pyridin-5-one
SMILESCC(C)(C)c1nc2cc(C(F)F)cc(=O)n2[nH]1
InChIInChI=1S/C11H13F2N3O/c1-11(2,3)10-14-7-4-6(9(12)13)5-8(17)16(7)15-10/h4-5,9H,1-3H3,(H,14,15)
InChIKeyRJYQHXIYWBAYTB-UHFFFAOYSA-N
XLogP2.26
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.24
LogP ≤ 52.26
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-(difluoromethyl)-3H-[1,2,4]triazolo[1,5-a]pyridin-5-one?
The IUPAC name of 2-tert-butyl-7-(difluoromethyl)-3H-[1,2,4]triazolo[1,5-a]pyridin-5-one (CID 165479216) is 2-tert-butyl-7-(difluoromethyl)-3H-[1,2,4]triazolo[1,5-a]pyridin-5-one.
What is the SMILES notation for 2-tert-butyl-7-(difluoromethyl)-3H-[1,2,4]triazolo[1,5-a]pyridin-5-one?
The canonical SMILES for 2-tert-butyl-7-(difluoromethyl)-3H-[1,2,4]triazolo[1,5-a]pyridin-5-one is CC(C)(C)c1nc2cc(C(F)F)cc(=O)n2[nH]1.
What is the InChIKey of 2-tert-butyl-7-(difluoromethyl)-3H-[1,2,4]triazolo[1,5-a]pyridin-5-one?
The InChIKey is RJYQHXIYWBAYTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F2N3O/c1-11(2,3)10-14-7-4-6(9(12)13)5-8(17)16(7)15-10/h4-5,9H,1-3H3,(H,14,15).
What are the key properties of 2-tert-butyl-7-(difluoromethyl)-3H-[1,2,4]triazolo[1,5-a]pyridin-5-one?
2-tert-butyl-7-(difluoromethyl)-3H-[1,2,4]triazolo[1,5-a]pyridin-5-one has a molecular weight of 241.24 g/mol, XLogP of 2.26, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-7-(difluoromethyl)-3H-[1,2,4]triazolo[1,5-a]pyridin-5-one is sourced from PubChem (CID 165479216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).