2-[3-ethylsulfonyl-5-(4-fluorophenyl)-2-pyridinyl]-7-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one

C20H14F4N4O3S — CID 155685447

IUPAC2-[3-ethylsulfonyl-5-(4-fluorophenyl)-2-pyridinyl]-7-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one
SMILESCCS(=O)(=O)c1cc(-c2ccc(F)cc2)cnc1-n1nc2cc(C(F)(F)F)ccn2c1=O
InChIInChI=1S/C20H14F4N4O3S/c1-2-32(30,31)16-9-13(12-3-5-15(21)6-4-12)11-25-18(16)28-19(29)27-8-7-14(20(22,23)24)10-17(27)26-28/h3-11H,2H2,1H3
InChIKeySKIMJDKODXWUET-UHFFFAOYSA-N
MW466.42 g/mol
LogP3.50
Rot. Bonds4

About 2-[3-ethylsulfonyl-5-(4-fluorophenyl)-2-pyridinyl]-7-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one

2-[3-ethylsulfonyl-5-(4-fluorophenyl)-2-pyridinyl]-7-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one (PubChem CID 155685447) has the molecular formula C20H14F4N4O3S and a molecular weight of 466.42 g/mol. Its IUPAC name is 2-[3-ethylsulfonyl-5-(4-fluorophenyl)-2-pyridinyl]-7-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one.

Molecular Properties

Compound Name2-[3-ethylsulfonyl-5-(4-fluorophenyl)-2-pyridinyl]-7-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one
PubChem CID155685447
Molecular FormulaC20H14F4N4O3S
Molecular Weight466.42 g/mol
Exact Mass466.07
IUPAC Name2-[3-ethylsulfonyl-5-(4-fluorophenyl)-2-pyridinyl]-7-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one
SMILESCCS(=O)(=O)c1cc(-c2ccc(F)cc2)cnc1-n1nc2cc(C(F)(F)F)ccn2c1=O
InChIInChI=1S/C20H14F4N4O3S/c1-2-32(30,31)16-9-13(12-3-5-15(21)6-4-12)11-25-18(16)28-19(29)27-8-7-14(20(22,23)24)10-17(27)26-28/h3-11H,2H2,1H3
InChIKeySKIMJDKODXWUET-UHFFFAOYSA-N
XLogP3.50
TPSA86.33 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.42
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[3-ethylsulfonyl-5-(4-fluorophenyl)-2-pyridinyl]-7-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one?
The IUPAC name of 2-[3-ethylsulfonyl-5-(4-fluorophenyl)-2-pyridinyl]-7-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one (CID 155685447) is 2-[3-ethylsulfonyl-5-(4-fluorophenyl)-2-pyridinyl]-7-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one.
What is the SMILES notation for 2-[3-ethylsulfonyl-5-(4-fluorophenyl)-2-pyridinyl]-7-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one?
The canonical SMILES for 2-[3-ethylsulfonyl-5-(4-fluorophenyl)-2-pyridinyl]-7-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one is CCS(=O)(=O)c1cc(-c2ccc(F)cc2)cnc1-n1nc2cc(C(F)(F)F)ccn2c1=O.
What is the InChIKey of 2-[3-ethylsulfonyl-5-(4-fluorophenyl)-2-pyridinyl]-7-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one?
The InChIKey is SKIMJDKODXWUET-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14F4N4O3S/c1-2-32(30,31)16-9-13(12-3-5-15(21)6-4-12)11-25-18(16)28-19(29)27-8-7-14(20(22,23)24)10-17(27)26-28/h3-11H,2H2,1H3.
What are the key properties of 2-[3-ethylsulfonyl-5-(4-fluorophenyl)-2-pyridinyl]-7-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one?
2-[3-ethylsulfonyl-5-(4-fluorophenyl)-2-pyridinyl]-7-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one has a molecular weight of 466.42 g/mol, XLogP of 3.50, 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-(4-fluorophenyl)-2-pyridinyl]-7-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one is sourced from PubChem (CID 155685447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).