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

C12H13F3N4O — CID 72875534

IUPAC1-[2-[5-methyl-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]ethyl]pyridin-2-one
SMILESCc1nc(CCn2ccccc2=O)n(CC(F)(F)F)n1
InChIInChI=1S/C12H13F3N4O/c1-9-16-10(19(17-9)8-12(13,14)15)5-7-18-6-3-2-4-11(18)20/h2-4,6H,5,7-8H2,1H3
InChIKeyVEHPVVQALXKQJH-UHFFFAOYSA-N
MW286.26 g/mol
LogP1.55
Rot. Bonds4

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

1-[2-[5-methyl-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]ethyl]pyridin-2-one (PubChem CID 72875534) has the molecular formula C12H13F3N4O and a molecular weight of 286.26 g/mol. Its IUPAC name is 1-[2-[5-methyl-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]ethyl]pyridin-2-one.

Molecular Properties

Compound Name1-[2-[5-methyl-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]ethyl]pyridin-2-one
PubChem CID72875534
Molecular FormulaC12H13F3N4O
Molecular Weight286.26 g/mol
Exact Mass286.10
IUPAC Name1-[2-[5-methyl-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]ethyl]pyridin-2-one
SMILESCc1nc(CCn2ccccc2=O)n(CC(F)(F)F)n1
InChIInChI=1S/C12H13F3N4O/c1-9-16-10(19(17-9)8-12(13,14)15)5-7-18-6-3-2-4-11(18)20/h2-4,6H,5,7-8H2,1H3
InChIKeyVEHPVVQALXKQJH-UHFFFAOYSA-N
XLogP1.55
TPSA52.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.26
LogP ≤ 51.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[5-methyl-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]ethyl]pyridin-2-one?
The IUPAC name of 1-[2-[5-methyl-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]ethyl]pyridin-2-one (CID 72875534) is 1-[2-[5-methyl-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]ethyl]pyridin-2-one.
What is the SMILES notation for 1-[2-[5-methyl-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]ethyl]pyridin-2-one?
The canonical SMILES for 1-[2-[5-methyl-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]ethyl]pyridin-2-one is Cc1nc(CCn2ccccc2=O)n(CC(F)(F)F)n1.
What is the InChIKey of 1-[2-[5-methyl-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]ethyl]pyridin-2-one?
The InChIKey is VEHPVVQALXKQJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3N4O/c1-9-16-10(19(17-9)8-12(13,14)15)5-7-18-6-3-2-4-11(18)20/h2-4,6H,5,7-8H2,1H3.
What are the key properties of 1-[2-[5-methyl-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]ethyl]pyridin-2-one?
1-[2-[5-methyl-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]ethyl]pyridin-2-one has a molecular weight of 286.26 g/mol, XLogP of 1.55, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[5-methyl-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]ethyl]pyridin-2-one is sourced from PubChem (CID 72875534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).