2-(3-ethylsulfonyl-5-phenyl-2-pyridinyl)-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one

C20H15F3N4O3S — CID 155685458

IUPAC2-(3-ethylsulfonyl-5-phenyl-2-pyridinyl)-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one
SMILESCCS(=O)(=O)c1cc(-c2ccccc2)cnc1-n1nc2ccc(C(F)(F)F)cn2c1=O
InChIInChI=1S/C20H15F3N4O3S/c1-2-31(29,30)16-10-14(13-6-4-3-5-7-13)11-24-18(16)27-19(28)26-12-15(20(21,22)23)8-9-17(26)25-27/h3-12H,2H2,1H3
InChIKeyCFFBJFNIFHWKOA-UHFFFAOYSA-N
MW448.43 g/mol
LogP3.36
Rot. Bonds4

About 2-(3-ethylsulfonyl-5-phenyl-2-pyridinyl)-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one

2-(3-ethylsulfonyl-5-phenyl-2-pyridinyl)-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one (PubChem CID 155685458) has the molecular formula C20H15F3N4O3S and a molecular weight of 448.43 g/mol. Its IUPAC name is 2-(3-ethylsulfonyl-5-phenyl-2-pyridinyl)-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one.

Molecular Properties

Compound Name2-(3-ethylsulfonyl-5-phenyl-2-pyridinyl)-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one
PubChem CID155685458
Molecular FormulaC20H15F3N4O3S
Molecular Weight448.43 g/mol
Exact Mass448.08
IUPAC Name2-(3-ethylsulfonyl-5-phenyl-2-pyridinyl)-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one
SMILESCCS(=O)(=O)c1cc(-c2ccccc2)cnc1-n1nc2ccc(C(F)(F)F)cn2c1=O
InChIInChI=1S/C20H15F3N4O3S/c1-2-31(29,30)16-10-14(13-6-4-3-5-7-13)11-24-18(16)27-19(28)26-12-15(20(21,22)23)8-9-17(26)25-27/h3-12H,2H2,1H3
InChIKeyCFFBJFNIFHWKOA-UHFFFAOYSA-N
XLogP3.36
TPSA86.33 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.43
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-(3-ethylsulfonyl-5-phenyl-2-pyridinyl)-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-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 2-(3-ethylsulfonyl-5-phenyl-2-pyridinyl)-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one?
The IUPAC name of 2-(3-ethylsulfonyl-5-phenyl-2-pyridinyl)-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one (CID 155685458) is 2-(3-ethylsulfonyl-5-phenyl-2-pyridinyl)-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one.
What is the SMILES notation for 2-(3-ethylsulfonyl-5-phenyl-2-pyridinyl)-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one?
The canonical SMILES for 2-(3-ethylsulfonyl-5-phenyl-2-pyridinyl)-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one is CCS(=O)(=O)c1cc(-c2ccccc2)cnc1-n1nc2ccc(C(F)(F)F)cn2c1=O.
What is the InChIKey of 2-(3-ethylsulfonyl-5-phenyl-2-pyridinyl)-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one?
The InChIKey is CFFBJFNIFHWKOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F3N4O3S/c1-2-31(29,30)16-10-14(13-6-4-3-5-7-13)11-24-18(16)27-19(28)26-12-15(20(21,22)23)8-9-17(26)25-27/h3-12H,2H2,1H3.
What are the key properties of 2-(3-ethylsulfonyl-5-phenyl-2-pyridinyl)-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one?
2-(3-ethylsulfonyl-5-phenyl-2-pyridinyl)-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one has a molecular weight of 448.43 g/mol, XLogP of 3.36, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-ethylsulfonyl-5-phenyl-2-pyridinyl)-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one is sourced from PubChem (CID 155685458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).