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

C11H11F3N4O — CID 72886344

IUPAC1-[2-(3-methyl-1,2,4-triazol-4-yl)ethyl]-3-(trifluoromethyl)pyridin-2-one
SMILESCc1nncn1CCn1cccc(C(F)(F)F)c1=O
InChIInChI=1S/C11H11F3N4O/c1-8-16-15-7-18(8)6-5-17-4-2-3-9(10(17)19)11(12,13)14/h2-4,7H,5-6H2,1H3
InChIKeyCEWFSCMJLTZQNK-UHFFFAOYSA-N
MW272.23 g/mol
LogP1.47
Rot. Bonds3

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

1-[2-(3-methyl-1,2,4-triazol-4-yl)ethyl]-3-(trifluoromethyl)pyridin-2-one (PubChem CID 72886344) has the molecular formula C11H11F3N4O and a molecular weight of 272.23 g/mol. Its IUPAC name is 1-[2-(3-methyl-1,2,4-triazol-4-yl)ethyl]-3-(trifluoromethyl)pyridin-2-one.

Molecular Properties

Compound Name1-[2-(3-methyl-1,2,4-triazol-4-yl)ethyl]-3-(trifluoromethyl)pyridin-2-one
PubChem CID72886344
Molecular FormulaC11H11F3N4O
Molecular Weight272.23 g/mol
Exact Mass272.09
IUPAC Name1-[2-(3-methyl-1,2,4-triazol-4-yl)ethyl]-3-(trifluoromethyl)pyridin-2-one
SMILESCc1nncn1CCn1cccc(C(F)(F)F)c1=O
InChIInChI=1S/C11H11F3N4O/c1-8-16-15-7-18(8)6-5-17-4-2-3-9(10(17)19)11(12,13)14/h2-4,7H,5-6H2,1H3
InChIKeyCEWFSCMJLTZQNK-UHFFFAOYSA-N
XLogP1.47
TPSA52.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.23
LogP ≤ 51.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-methyl-1,2,4-triazol-4-yl)ethyl]-3-(trifluoromethyl)pyridin-2-one?
The IUPAC name of 1-[2-(3-methyl-1,2,4-triazol-4-yl)ethyl]-3-(trifluoromethyl)pyridin-2-one (CID 72886344) is 1-[2-(3-methyl-1,2,4-triazol-4-yl)ethyl]-3-(trifluoromethyl)pyridin-2-one.
What is the SMILES notation for 1-[2-(3-methyl-1,2,4-triazol-4-yl)ethyl]-3-(trifluoromethyl)pyridin-2-one?
The canonical SMILES for 1-[2-(3-methyl-1,2,4-triazol-4-yl)ethyl]-3-(trifluoromethyl)pyridin-2-one is Cc1nncn1CCn1cccc(C(F)(F)F)c1=O.
What is the InChIKey of 1-[2-(3-methyl-1,2,4-triazol-4-yl)ethyl]-3-(trifluoromethyl)pyridin-2-one?
The InChIKey is CEWFSCMJLTZQNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F3N4O/c1-8-16-15-7-18(8)6-5-17-4-2-3-9(10(17)19)11(12,13)14/h2-4,7H,5-6H2,1H3.
What are the key properties of 1-[2-(3-methyl-1,2,4-triazol-4-yl)ethyl]-3-(trifluoromethyl)pyridin-2-one?
1-[2-(3-methyl-1,2,4-triazol-4-yl)ethyl]-3-(trifluoromethyl)pyridin-2-one has a molecular weight of 272.23 g/mol, XLogP of 1.47, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-methyl-1,2,4-triazol-4-yl)ethyl]-3-(trifluoromethyl)pyridin-2-one is sourced from PubChem (CID 72886344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).