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

C14H10ClF3N4O3S — CID 155685449

IUPAC2-(6-chloro-3-ethylsulfonyl-2-pyridinyl)-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one
SMILESCCS(=O)(=O)c1ccc(Cl)nc1-n1nc2ccc(C(F)(F)F)cn2c1=O
InChIInChI=1S/C14H10ClF3N4O3S/c1-2-26(24,25)9-4-5-10(15)19-12(9)22-13(23)21-7-8(14(16,17)18)3-6-11(21)20-22/h3-7H,2H2,1H3
InChIKeyZOAHLAUCWXZVBQ-UHFFFAOYSA-N
MW406.77 g/mol
LogP2.35
Rot. Bonds3

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

2-(6-chloro-3-ethylsulfonyl-2-pyridinyl)-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one (PubChem CID 155685449) has the molecular formula C14H10ClF3N4O3S and a molecular weight of 406.77 g/mol. Its IUPAC name is 2-(6-chloro-3-ethylsulfonyl-2-pyridinyl)-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one.

Molecular Properties

Compound Name2-(6-chloro-3-ethylsulfonyl-2-pyridinyl)-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one
PubChem CID155685449
Molecular FormulaC14H10ClF3N4O3S
Molecular Weight406.77 g/mol
Exact Mass406.01
IUPAC Name2-(6-chloro-3-ethylsulfonyl-2-pyridinyl)-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one
SMILESCCS(=O)(=O)c1ccc(Cl)nc1-n1nc2ccc(C(F)(F)F)cn2c1=O
InChIInChI=1S/C14H10ClF3N4O3S/c1-2-26(24,25)9-4-5-10(15)19-12(9)22-13(23)21-7-8(14(16,17)18)3-6-11(21)20-22/h3-7H,2H2,1H3
InChIKeyZOAHLAUCWXZVBQ-UHFFFAOYSA-N
XLogP2.35
TPSA86.33 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.77
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 2-(6-chloro-3-ethylsulfonyl-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

Related Compounds

2-(6-Chloro-3-ethylsulfonylpyridin-2-yl)-3-methyl-6-(trifluoromethyl)-3,5-dihydroimidazo[4,5-c]pyridazine
CID 137301792
2-(3-Ethylsulfonyl-1-oxidopyridin-1-ium-2-yl)-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one
CID 155685450
2-[6-(3,5-Dichlorophenyl)-3-ethylsulfonylpyridin-2-yl]-7-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one
CID 155685454
2-[5-(3,5-Dichlorophenyl)-3-ethylsulfonylpyridin-2-yl]-7-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one
CID 155685460
2-[3-Ethylsulfonyl-5-(trifluoromethyl)pyridin-2-yl]-7-(trifluoromethylsulfanyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one
CID 155685468
2-[5-(4-Chloro-3-fluorophenyl)-3-ethylsulfonylpyridin-2-yl]-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one
CID 155685479
2-[3-Ethylsulfonyl-5-(trifluoromethyl)pyridin-2-yl]-7-(trifluoromethylsulfonyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one
CID 155685482
2-[5-(3,5-Dichlorophenyl)-3-ethylsulfonylpyridin-2-yl]-7-(trifluoromethylsulfonyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one
CID 155685492
[5-Ethylsulfonyl-6-[3-oxo-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-2-yl]-3-pyridinyl]boronic acid
CID 155685505
2-[3-Ethylsulfonyl-5-(trifluoromethyl)pyridin-2-yl]-6-(trifluoromethylsulfanyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one
CID 155685506
2-[5-[2-Chloro-4-(trifluoromethyl)phenyl]-3-ethylsulfonylpyridin-2-yl]-7-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one
CID 155685516
2-[5-(Dimethylamino)-3-ethylsulfonylpyridin-2-yl]-7-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one
CID 155685532

Frequently Asked Questions

What is the IUPAC name of 2-(6-chloro-3-ethylsulfonyl-2-pyridinyl)-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one?
The IUPAC name of 2-(6-chloro-3-ethylsulfonyl-2-pyridinyl)-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one (CID 155685449) is 2-(6-chloro-3-ethylsulfonyl-2-pyridinyl)-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one.
What is the SMILES notation for 2-(6-chloro-3-ethylsulfonyl-2-pyridinyl)-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one?
The canonical SMILES for 2-(6-chloro-3-ethylsulfonyl-2-pyridinyl)-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one is CCS(=O)(=O)c1ccc(Cl)nc1-n1nc2ccc(C(F)(F)F)cn2c1=O.
What is the InChIKey of 2-(6-chloro-3-ethylsulfonyl-2-pyridinyl)-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one?
The InChIKey is ZOAHLAUCWXZVBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10ClF3N4O3S/c1-2-26(24,25)9-4-5-10(15)19-12(9)22-13(23)21-7-8(14(16,17)18)3-6-11(21)20-22/h3-7H,2H2,1H3.
What are the key properties of 2-(6-chloro-3-ethylsulfonyl-2-pyridinyl)-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one?
2-(6-chloro-3-ethylsulfonyl-2-pyridinyl)-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one has a molecular weight of 406.77 g/mol, XLogP of 2.35, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-chloro-3-ethylsulfonyl-2-pyridinyl)-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one is sourced from PubChem (CID 155685449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).