1-[(2,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(trifluoromethyl)pyridin-2-one

C11H11F3N4O — CID 72862897

IUPAC1-[(2,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(trifluoromethyl)pyridin-2-one
SMILESCc1nc(Cn2cccc(C(F)(F)F)c2=O)n(C)n1
InChIInChI=1S/C11H11F3N4O/c1-7-15-9(17(2)16-7)6-18-5-3-4-8(10(18)19)11(12,13)14/h3-5H,6H2,1-2H3
InChIKeyLCGLMBQBBYRGFU-UHFFFAOYSA-N
MW272.23 g/mol
LogP1.35
Rot. Bonds2

About 1-[(2,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(trifluoromethyl)pyridin-2-one

1-[(2,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(trifluoromethyl)pyridin-2-one (PubChem CID 72862897) has the molecular formula C11H11F3N4O and a molecular weight of 272.23 g/mol. Its IUPAC name is 1-[(2,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(trifluoromethyl)pyridin-2-one.

Molecular Properties

Compound Name1-[(2,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(trifluoromethyl)pyridin-2-one
PubChem CID72862897
Molecular FormulaC11H11F3N4O
Molecular Weight272.23 g/mol
Exact Mass272.09
IUPAC Name1-[(2,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(trifluoromethyl)pyridin-2-one
SMILESCc1nc(Cn2cccc(C(F)(F)F)c2=O)n(C)n1
InChIInChI=1S/C11H11F3N4O/c1-7-15-9(17(2)16-7)6-18-5-3-4-8(10(18)19)11(12,13)14/h3-5H,6H2,1-2H3
InChIKeyLCGLMBQBBYRGFU-UHFFFAOYSA-N
XLogP1.35
TPSA52.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.23
LogP ≤ 51.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(2,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(trifluoromethyl)pyridin-2-one?
The IUPAC name of 1-[(2,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(trifluoromethyl)pyridin-2-one (CID 72862897) is 1-[(2,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(trifluoromethyl)pyridin-2-one.
What is the SMILES notation for 1-[(2,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(trifluoromethyl)pyridin-2-one?
The canonical SMILES for 1-[(2,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(trifluoromethyl)pyridin-2-one is Cc1nc(Cn2cccc(C(F)(F)F)c2=O)n(C)n1.
What is the InChIKey of 1-[(2,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(trifluoromethyl)pyridin-2-one?
The InChIKey is LCGLMBQBBYRGFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F3N4O/c1-7-15-9(17(2)16-7)6-18-5-3-4-8(10(18)19)11(12,13)14/h3-5H,6H2,1-2H3.
What are the key properties of 1-[(2,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(trifluoromethyl)pyridin-2-one?
1-[(2,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(trifluoromethyl)pyridin-2-one has a molecular weight of 272.23 g/mol, XLogP of 1.35, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(trifluoromethyl)pyridin-2-one is sourced from PubChem (CID 72862897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).