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

C15H10F6N4O5S2 — CID 155685482

IUPAC2-[3-ethylsulfonyl-5-(trifluoromethyl)-2-pyridinyl]-7-(trifluoromethylsulfonyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one
SMILESCCS(=O)(=O)c1cc(C(F)(F)F)cnc1-n1nc2cc(S(=O)(=O)C(F)(F)F)ccn2c1=O
InChIInChI=1S/C15H10F6N4O5S2/c1-2-31(27,28)10-5-8(14(16,17)18)7-22-12(10)25-13(26)24-4-3-9(6-11(24)23-25)32(29,30)15(19,20)21/h3-7H,2H2,1H3
InChIKeyUJRZUWICQNQKFO-UHFFFAOYSA-N
MW504.39 g/mol
LogP1.99
Rot. Bonds4

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

2-[3-ethylsulfonyl-5-(trifluoromethyl)-2-pyridinyl]-7-(trifluoromethylsulfonyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one (PubChem CID 155685482) has the molecular formula C15H10F6N4O5S2 and a molecular weight of 504.39 g/mol. Its IUPAC name is 2-[3-ethylsulfonyl-5-(trifluoromethyl)-2-pyridinyl]-7-(trifluoromethylsulfonyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one.

Molecular Properties

Compound Name2-[3-ethylsulfonyl-5-(trifluoromethyl)-2-pyridinyl]-7-(trifluoromethylsulfonyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one
PubChem CID155685482
Molecular FormulaC15H10F6N4O5S2
Molecular Weight504.39 g/mol
Exact Mass504.00
IUPAC Name2-[3-ethylsulfonyl-5-(trifluoromethyl)-2-pyridinyl]-7-(trifluoromethylsulfonyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one
SMILESCCS(=O)(=O)c1cc(C(F)(F)F)cnc1-n1nc2cc(S(=O)(=O)C(F)(F)F)ccn2c1=O
InChIInChI=1S/C15H10F6N4O5S2/c1-2-31(27,28)10-5-8(14(16,17)18)7-22-12(10)25-13(26)24-4-3-9(6-11(24)23-25)32(29,30)15(19,20)21/h3-7H,2H2,1H3
InChIKeyUJRZUWICQNQKFO-UHFFFAOYSA-N
XLogP1.99
TPSA120.47 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.39
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[3-ethylsulfonyl-5-(trifluoromethyl)-2-pyridinyl]-7-(trifluoromethylsulfonyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one?
The IUPAC name of 2-[3-ethylsulfonyl-5-(trifluoromethyl)-2-pyridinyl]-7-(trifluoromethylsulfonyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one (CID 155685482) is 2-[3-ethylsulfonyl-5-(trifluoromethyl)-2-pyridinyl]-7-(trifluoromethylsulfonyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one.
What is the SMILES notation for 2-[3-ethylsulfonyl-5-(trifluoromethyl)-2-pyridinyl]-7-(trifluoromethylsulfonyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one?
The canonical SMILES for 2-[3-ethylsulfonyl-5-(trifluoromethyl)-2-pyridinyl]-7-(trifluoromethylsulfonyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one is CCS(=O)(=O)c1cc(C(F)(F)F)cnc1-n1nc2cc(S(=O)(=O)C(F)(F)F)ccn2c1=O.
What is the InChIKey of 2-[3-ethylsulfonyl-5-(trifluoromethyl)-2-pyridinyl]-7-(trifluoromethylsulfonyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one?
The InChIKey is UJRZUWICQNQKFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10F6N4O5S2/c1-2-31(27,28)10-5-8(14(16,17)18)7-22-12(10)25-13(26)24-4-3-9(6-11(24)23-25)32(29,30)15(19,20)21/h3-7H,2H2,1H3.
What are the key properties of 2-[3-ethylsulfonyl-5-(trifluoromethyl)-2-pyridinyl]-7-(trifluoromethylsulfonyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one?
2-[3-ethylsulfonyl-5-(trifluoromethyl)-2-pyridinyl]-7-(trifluoromethylsulfonyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one has a molecular weight of 504.39 g/mol, XLogP of 1.99, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-ethylsulfonyl-5-(trifluoromethyl)-2-pyridinyl]-7-(trifluoromethylsulfonyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one is sourced from PubChem (CID 155685482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).