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

C15H10F6N4O3S2 — CID 155685506

IUPAC2-[3-ethylsulfonyl-5-(trifluoromethyl)-2-pyridinyl]-6-(trifluoromethylsulfanyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one
SMILESCCS(=O)(=O)c1cc(C(F)(F)F)cnc1-n1nc2ccc(SC(F)(F)F)cn2c1=O
InChIInChI=1S/C15H10F6N4O3S2/c1-2-30(27,28)10-5-8(14(16,17)18)6-22-12(10)25-13(26)24-7-9(29-15(19,20)21)3-4-11(24)23-25/h3-7H,2H2,1H3
InChIKeyPDSXERDKTZJCMZ-UHFFFAOYSA-N
MW472.39 g/mol
LogP3.30
Rot. Bonds4

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

2-[3-ethylsulfonyl-5-(trifluoromethyl)-2-pyridinyl]-6-(trifluoromethylsulfanyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one (PubChem CID 155685506) has the molecular formula C15H10F6N4O3S2 and a molecular weight of 472.39 g/mol. Its IUPAC name is 2-[3-ethylsulfonyl-5-(trifluoromethyl)-2-pyridinyl]-6-(trifluoromethylsulfanyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one.

Molecular Properties

Compound Name2-[3-ethylsulfonyl-5-(trifluoromethyl)-2-pyridinyl]-6-(trifluoromethylsulfanyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one
PubChem CID155685506
Molecular FormulaC15H10F6N4O3S2
Molecular Weight472.39 g/mol
Exact Mass472.01
IUPAC Name2-[3-ethylsulfonyl-5-(trifluoromethyl)-2-pyridinyl]-6-(trifluoromethylsulfanyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one
SMILESCCS(=O)(=O)c1cc(C(F)(F)F)cnc1-n1nc2ccc(SC(F)(F)F)cn2c1=O
InChIInChI=1S/C15H10F6N4O3S2/c1-2-30(27,28)10-5-8(14(16,17)18)6-22-12(10)25-13(26)24-7-9(29-15(19,20)21)3-4-11(24)23-25/h3-7H,2H2,1H3
InChIKeyPDSXERDKTZJCMZ-UHFFFAOYSA-N
XLogP3.30
TPSA86.33 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.39
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

2-(5-Ethenyl-3-ethylsulfonylpyridin-2-yl)-3-methyl-6-(1,1,2,2,2-pentafluoroethyl)-3,5-dihydroimidazo[4,5-c]pyridazine
CID 137301794
2-[2-(Aminomethyl)-3,3-difluoroprop-2-enyl]-4-[3-methyl-5-(4-methylsulfonylphenyl)pyridin-2-yl]-1,2,4-triazol-3-one
CID 153607588
2-[2-(Aminomethyl)-3,3-difluoroprop-2-enyl]-4-[3-methyl-5-(3-methylsulfonylphenyl)pyridin-2-yl]-1,2,4-triazol-3-one
CID 153607612
2-[3-Ethylsulfonyl-5-(4-fluorophenyl)pyridin-2-yl]-7-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one
CID 155685447
2-(6-Chloro-3-ethylsulfonyl-2-pyridinyl)-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one
CID 155685449
2-(3-Ethylsulfonyl-1-oxidopyridin-1-ium-2-yl)-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one
CID 155685450
tert-butyl N-[5-ethylsulfonyl-6-[3-oxo-7-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-2-yl]-3-pyridinyl]-N-methylcarbamate
CID 155685452
2-[3-Ethylsulfonyl-5-(trifluoromethyl)pyridin-2-yl]-7-(2,2,2-trifluoroethoxy)-[1,2,4]triazolo[4,3-a]pyridin-3-one
CID 155685456
2-(3-Ethylsulfonyl-5-phenylpyridin-2-yl)-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one
CID 155685458
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-phenylpyridin-2-yl)-6-[1-(trifluoromethyl)cyclopropyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one
CID 155685461
2-[3-Ethylsulfonyl-5-[4-(trifluoromethylsulfanyl)phenyl]pyridin-2-yl]-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one
CID 155685463

Frequently Asked Questions

What is the IUPAC name of 2-[3-ethylsulfonyl-5-(trifluoromethyl)-2-pyridinyl]-6-(trifluoromethylsulfanyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one?
The IUPAC name of 2-[3-ethylsulfonyl-5-(trifluoromethyl)-2-pyridinyl]-6-(trifluoromethylsulfanyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one (CID 155685506) is 2-[3-ethylsulfonyl-5-(trifluoromethyl)-2-pyridinyl]-6-(trifluoromethylsulfanyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one.
What is the SMILES notation for 2-[3-ethylsulfonyl-5-(trifluoromethyl)-2-pyridinyl]-6-(trifluoromethylsulfanyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one?
The canonical SMILES for 2-[3-ethylsulfonyl-5-(trifluoromethyl)-2-pyridinyl]-6-(trifluoromethylsulfanyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one is CCS(=O)(=O)c1cc(C(F)(F)F)cnc1-n1nc2ccc(SC(F)(F)F)cn2c1=O.
What is the InChIKey of 2-[3-ethylsulfonyl-5-(trifluoromethyl)-2-pyridinyl]-6-(trifluoromethylsulfanyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one?
The InChIKey is PDSXERDKTZJCMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10F6N4O3S2/c1-2-30(27,28)10-5-8(14(16,17)18)6-22-12(10)25-13(26)24-7-9(29-15(19,20)21)3-4-11(24)23-25/h3-7H,2H2,1H3.
What are the key properties of 2-[3-ethylsulfonyl-5-(trifluoromethyl)-2-pyridinyl]-6-(trifluoromethylsulfanyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one?
2-[3-ethylsulfonyl-5-(trifluoromethyl)-2-pyridinyl]-6-(trifluoromethylsulfanyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one has a molecular weight of 472.39 g/mol, XLogP of 3.30, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-ethylsulfonyl-5-(trifluoromethyl)-2-pyridinyl]-6-(trifluoromethylsulfanyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one is sourced from PubChem (CID 155685506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).