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

C12H10F6N4O — CID 72841459

IUPAC1-[[5-methyl-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]methyl]-5-(trifluoromethyl)pyridin-2-one
SMILESCc1nc(Cn2cc(C(F)(F)F)ccc2=O)n(CC(F)(F)F)n1
InChIInChI=1S/C12H10F6N4O/c1-7-19-9(22(20-7)6-11(13,14)15)5-21-4-8(12(16,17)18)2-3-10(21)23/h2-4H,5-6H2,1H3
InChIKeyPKQRQVZMZVRBKR-UHFFFAOYSA-N
MW340.23 g/mol
LogP2.38
Rot. Bonds3

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

1-[[5-methyl-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]methyl]-5-(trifluoromethyl)pyridin-2-one (PubChem CID 72841459) has the molecular formula C12H10F6N4O and a molecular weight of 340.23 g/mol. Its IUPAC name is 1-[[5-methyl-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]methyl]-5-(trifluoromethyl)pyridin-2-one.

Molecular Properties

Compound Name1-[[5-methyl-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]methyl]-5-(trifluoromethyl)pyridin-2-one
PubChem CID72841459
Molecular FormulaC12H10F6N4O
Molecular Weight340.23 g/mol
Exact Mass340.08
IUPAC Name1-[[5-methyl-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]methyl]-5-(trifluoromethyl)pyridin-2-one
SMILESCc1nc(Cn2cc(C(F)(F)F)ccc2=O)n(CC(F)(F)F)n1
InChIInChI=1S/C12H10F6N4O/c1-7-19-9(22(20-7)6-11(13,14)15)5-21-4-8(12(16,17)18)2-3-10(21)23/h2-4H,5-6H2,1H3
InChIKeyPKQRQVZMZVRBKR-UHFFFAOYSA-N
XLogP2.38
TPSA52.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.23
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[[5-methyl-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]methyl]-5-(trifluoromethyl)pyridin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[[5-methyl-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]methyl]-5-(trifluoromethyl)pyridin-2-one?
The IUPAC name of 1-[[5-methyl-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]methyl]-5-(trifluoromethyl)pyridin-2-one (CID 72841459) is 1-[[5-methyl-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]methyl]-5-(trifluoromethyl)pyridin-2-one.
What is the SMILES notation for 1-[[5-methyl-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]methyl]-5-(trifluoromethyl)pyridin-2-one?
The canonical SMILES for 1-[[5-methyl-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]methyl]-5-(trifluoromethyl)pyridin-2-one is Cc1nc(Cn2cc(C(F)(F)F)ccc2=O)n(CC(F)(F)F)n1.
What is the InChIKey of 1-[[5-methyl-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]methyl]-5-(trifluoromethyl)pyridin-2-one?
The InChIKey is PKQRQVZMZVRBKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F6N4O/c1-7-19-9(22(20-7)6-11(13,14)15)5-21-4-8(12(16,17)18)2-3-10(21)23/h2-4H,5-6H2,1H3.
What are the key properties of 1-[[5-methyl-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]methyl]-5-(trifluoromethyl)pyridin-2-one?
1-[[5-methyl-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]methyl]-5-(trifluoromethyl)pyridin-2-one has a molecular weight of 340.23 g/mol, XLogP of 2.38, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-methyl-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]methyl]-5-(trifluoromethyl)pyridin-2-one is sourced from PubChem (CID 72841459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).