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

C11H13F2N3O — CID 165478491

IUPAC2-butan-2-yl-7-(difluoromethyl)-3H-[1,2,4]triazolo[1,5-a]pyridin-5-one
SMILESCCC(C)c1nc2cc(C(F)F)cc(=O)n2[nH]1
InChIInChI=1S/C11H13F2N3O/c1-3-6(2)11-14-8-4-7(10(12)13)5-9(17)16(8)15-11/h4-6,10H,3H2,1-2H3,(H,14,15)
InChIKeyMZJYRRIECJQPRH-UHFFFAOYSA-N
MW241.24 g/mol
LogP2.47
Rot. Bonds3

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

2-butan-2-yl-7-(difluoromethyl)-3H-[1,2,4]triazolo[1,5-a]pyridin-5-one (PubChem CID 165478491) has the molecular formula C11H13F2N3O and a molecular weight of 241.24 g/mol. Its IUPAC name is 2-butan-2-yl-7-(difluoromethyl)-3H-[1,2,4]triazolo[1,5-a]pyridin-5-one.

Molecular Properties

Compound Name2-butan-2-yl-7-(difluoromethyl)-3H-[1,2,4]triazolo[1,5-a]pyridin-5-one
PubChem CID165478491
Molecular FormulaC11H13F2N3O
Molecular Weight241.24 g/mol
Exact Mass241.10
IUPAC Name2-butan-2-yl-7-(difluoromethyl)-3H-[1,2,4]triazolo[1,5-a]pyridin-5-one
SMILESCCC(C)c1nc2cc(C(F)F)cc(=O)n2[nH]1
InChIInChI=1S/C11H13F2N3O/c1-3-6(2)11-14-8-4-7(10(12)13)5-9(17)16(8)15-11/h4-6,10H,3H2,1-2H3,(H,14,15)
InChIKeyMZJYRRIECJQPRH-UHFFFAOYSA-N
XLogP2.47
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.24
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-butan-2-yl-7-(difluoromethyl)-3H-[1,2,4]triazolo[1,5-a]pyridin-5-one?
The IUPAC name of 2-butan-2-yl-7-(difluoromethyl)-3H-[1,2,4]triazolo[1,5-a]pyridin-5-one (CID 165478491) is 2-butan-2-yl-7-(difluoromethyl)-3H-[1,2,4]triazolo[1,5-a]pyridin-5-one.
What is the SMILES notation for 2-butan-2-yl-7-(difluoromethyl)-3H-[1,2,4]triazolo[1,5-a]pyridin-5-one?
The canonical SMILES for 2-butan-2-yl-7-(difluoromethyl)-3H-[1,2,4]triazolo[1,5-a]pyridin-5-one is CCC(C)c1nc2cc(C(F)F)cc(=O)n2[nH]1.
What is the InChIKey of 2-butan-2-yl-7-(difluoromethyl)-3H-[1,2,4]triazolo[1,5-a]pyridin-5-one?
The InChIKey is MZJYRRIECJQPRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F2N3O/c1-3-6(2)11-14-8-4-7(10(12)13)5-9(17)16(8)15-11/h4-6,10H,3H2,1-2H3,(H,14,15).
What are the key properties of 2-butan-2-yl-7-(difluoromethyl)-3H-[1,2,4]triazolo[1,5-a]pyridin-5-one?
2-butan-2-yl-7-(difluoromethyl)-3H-[1,2,4]triazolo[1,5-a]pyridin-5-one has a molecular weight of 241.24 g/mol, XLogP of 2.47, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butan-2-yl-7-(difluoromethyl)-3H-[1,2,4]triazolo[1,5-a]pyridin-5-one is sourced from PubChem (CID 165478491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).