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

C21H14F6N4O3S2 — CID 155685463

IUPAC2-[3-ethylsulfonyl-5-[4-(trifluoromethylsulfanyl)phenyl]-2-pyridinyl]-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one
SMILESCCS(=O)(=O)c1cc(-c2ccc(SC(F)(F)F)cc2)cnc1-n1nc2ccc(C(F)(F)F)cn2c1=O
InChIInChI=1S/C21H14F6N4O3S2/c1-2-36(33,34)16-9-13(12-3-6-15(7-4-12)35-21(25,26)27)10-28-18(16)31-19(32)30-11-14(20(22,23)24)5-8-17(30)29-31/h3-11H,2H2,1H3
InChIKeyJFARLHLBONCAQR-UHFFFAOYSA-N
MW548.49 g/mol
LogP4.97
Rot. Bonds5

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

2-[3-ethylsulfonyl-5-[4-(trifluoromethylsulfanyl)phenyl]-2-pyridinyl]-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one (PubChem CID 155685463) has the molecular formula C21H14F6N4O3S2 and a molecular weight of 548.49 g/mol. Its IUPAC name is 2-[3-ethylsulfonyl-5-[4-(trifluoromethylsulfanyl)phenyl]-2-pyridinyl]-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one.

Molecular Properties

Compound Name2-[3-ethylsulfonyl-5-[4-(trifluoromethylsulfanyl)phenyl]-2-pyridinyl]-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one
PubChem CID155685463
Molecular FormulaC21H14F6N4O3S2
Molecular Weight548.49 g/mol
Exact Mass548.04
IUPAC Name2-[3-ethylsulfonyl-5-[4-(trifluoromethylsulfanyl)phenyl]-2-pyridinyl]-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one
SMILESCCS(=O)(=O)c1cc(-c2ccc(SC(F)(F)F)cc2)cnc1-n1nc2ccc(C(F)(F)F)cn2c1=O
InChIInChI=1S/C21H14F6N4O3S2/c1-2-36(33,34)16-9-13(12-3-6-15(7-4-12)35-21(25,26)27)10-28-18(16)31-19(32)30-11-14(20(22,23)24)5-8-17(30)29-31/h3-11H,2H2,1H3
InChIKeyJFARLHLBONCAQR-UHFFFAOYSA-N
XLogP4.97
TPSA86.33 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.49
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[3-ethylsulfonyl-5-[4-(trifluoromethylsulfanyl)phenyl]-2-pyridinyl]-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one?
The IUPAC name of 2-[3-ethylsulfonyl-5-[4-(trifluoromethylsulfanyl)phenyl]-2-pyridinyl]-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one (CID 155685463) is 2-[3-ethylsulfonyl-5-[4-(trifluoromethylsulfanyl)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-[4-(trifluoromethylsulfanyl)phenyl]-2-pyridinyl]-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one?
The canonical SMILES for 2-[3-ethylsulfonyl-5-[4-(trifluoromethylsulfanyl)phenyl]-2-pyridinyl]-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one is CCS(=O)(=O)c1cc(-c2ccc(SC(F)(F)F)cc2)cnc1-n1nc2ccc(C(F)(F)F)cn2c1=O.
What is the InChIKey of 2-[3-ethylsulfonyl-5-[4-(trifluoromethylsulfanyl)phenyl]-2-pyridinyl]-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one?
The InChIKey is JFARLHLBONCAQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14F6N4O3S2/c1-2-36(33,34)16-9-13(12-3-6-15(7-4-12)35-21(25,26)27)10-28-18(16)31-19(32)30-11-14(20(22,23)24)5-8-17(30)29-31/h3-11H,2H2,1H3.
What are the key properties of 2-[3-ethylsulfonyl-5-[4-(trifluoromethylsulfanyl)phenyl]-2-pyridinyl]-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one?
2-[3-ethylsulfonyl-5-[4-(trifluoromethylsulfanyl)phenyl]-2-pyridinyl]-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one has a molecular weight of 548.49 g/mol, XLogP of 4.97, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-ethylsulfonyl-5-[4-(trifluoromethylsulfanyl)phenyl]-2-pyridinyl]-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one is sourced from PubChem (CID 155685463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).