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

C12H14F3N5O — CID 136569675

IUPAC3-[(2-ethyl-1,2,4-triazol-3-yl)methylamino]-1-(2,2,2-trifluoroethyl)pyridin-2-one
SMILESCCn1ncnc1CNc1cccn(CC(F)(F)F)c1=O
InChIInChI=1S/C12H14F3N5O/c1-2-20-10(17-8-18-20)6-16-9-4-3-5-19(11(9)21)7-12(13,14)15/h3-5,8,16H,2,6-7H2,1H3
InChIKeyZTCBBSCDEMXHHS-UHFFFAOYSA-N
MW301.27 g/mol
LogP1.63
Rot. Bonds5

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

3-[(2-ethyl-1,2,4-triazol-3-yl)methylamino]-1-(2,2,2-trifluoroethyl)pyridin-2-one (PubChem CID 136569675) has the molecular formula C12H14F3N5O and a molecular weight of 301.27 g/mol. Its IUPAC name is 3-[(2-ethyl-1,2,4-triazol-3-yl)methylamino]-1-(2,2,2-trifluoroethyl)pyridin-2-one.

Molecular Properties

Compound Name3-[(2-ethyl-1,2,4-triazol-3-yl)methylamino]-1-(2,2,2-trifluoroethyl)pyridin-2-one
PubChem CID136569675
Molecular FormulaC12H14F3N5O
Molecular Weight301.27 g/mol
Exact Mass301.12
IUPAC Name3-[(2-ethyl-1,2,4-triazol-3-yl)methylamino]-1-(2,2,2-trifluoroethyl)pyridin-2-one
SMILESCCn1ncnc1CNc1cccn(CC(F)(F)F)c1=O
InChIInChI=1S/C12H14F3N5O/c1-2-20-10(17-8-18-20)6-16-9-4-3-5-19(11(9)21)7-12(13,14)15/h3-5,8,16H,2,6-7H2,1H3
InChIKeyZTCBBSCDEMXHHS-UHFFFAOYSA-N
XLogP1.63
TPSA64.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.27
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-ethyl-1,2,4-triazol-3-yl)methylamino]-1-(2,2,2-trifluoroethyl)pyridin-2-one?
The IUPAC name of 3-[(2-ethyl-1,2,4-triazol-3-yl)methylamino]-1-(2,2,2-trifluoroethyl)pyridin-2-one (CID 136569675) is 3-[(2-ethyl-1,2,4-triazol-3-yl)methylamino]-1-(2,2,2-trifluoroethyl)pyridin-2-one.
What is the SMILES notation for 3-[(2-ethyl-1,2,4-triazol-3-yl)methylamino]-1-(2,2,2-trifluoroethyl)pyridin-2-one?
The canonical SMILES for 3-[(2-ethyl-1,2,4-triazol-3-yl)methylamino]-1-(2,2,2-trifluoroethyl)pyridin-2-one is CCn1ncnc1CNc1cccn(CC(F)(F)F)c1=O.
What is the InChIKey of 3-[(2-ethyl-1,2,4-triazol-3-yl)methylamino]-1-(2,2,2-trifluoroethyl)pyridin-2-one?
The InChIKey is ZTCBBSCDEMXHHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3N5O/c1-2-20-10(17-8-18-20)6-16-9-4-3-5-19(11(9)21)7-12(13,14)15/h3-5,8,16H,2,6-7H2,1H3.
What are the key properties of 3-[(2-ethyl-1,2,4-triazol-3-yl)methylamino]-1-(2,2,2-trifluoroethyl)pyridin-2-one?
3-[(2-ethyl-1,2,4-triazol-3-yl)methylamino]-1-(2,2,2-trifluoroethyl)pyridin-2-one has a molecular weight of 301.27 g/mol, XLogP of 1.63, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-ethyl-1,2,4-triazol-3-yl)methylamino]-1-(2,2,2-trifluoroethyl)pyridin-2-one is sourced from PubChem (CID 136569675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).