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

C21H14F6N4O6S2 — CID 155685749

IUPAC2-[3-ethylsulfonyl-5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]-6-(trifluoromethylsulfonyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one
SMILESCCS(=O)(=O)c1cc(-c2ccc(OC(F)(F)F)cc2)cnc1-n1nc2ccc(S(=O)(=O)C(F)(F)F)cn2c1=O
InChIInChI=1S/C21H14F6N4O6S2/c1-2-38(33,34)16-9-13(12-3-5-14(6-4-12)37-20(22,23)24)10-28-18(16)31-19(32)30-11-15(7-8-17(30)29-31)39(35,36)21(25,26)27/h3-11H,2H2,1H3
InChIKeySVJBROSHPOMBNR-UHFFFAOYSA-N
MW596.49 g/mol
LogP3.53
Rot. Bonds6

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

2-[3-ethylsulfonyl-5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]-6-(trifluoromethylsulfonyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one (PubChem CID 155685749) has the molecular formula C21H14F6N4O6S2 and a molecular weight of 596.49 g/mol. Its IUPAC name is 2-[3-ethylsulfonyl-5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]-6-(trifluoromethylsulfonyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one.

Molecular Properties

Compound Name2-[3-ethylsulfonyl-5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]-6-(trifluoromethylsulfonyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one
PubChem CID155685749
Molecular FormulaC21H14F6N4O6S2
Molecular Weight596.49 g/mol
Exact Mass596.03
IUPAC Name2-[3-ethylsulfonyl-5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]-6-(trifluoromethylsulfonyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one
SMILESCCS(=O)(=O)c1cc(-c2ccc(OC(F)(F)F)cc2)cnc1-n1nc2ccc(S(=O)(=O)C(F)(F)F)cn2c1=O
InChIInChI=1S/C21H14F6N4O6S2/c1-2-38(33,34)16-9-13(12-3-5-14(6-4-12)37-20(22,23)24)10-28-18(16)31-19(32)30-11-15(7-8-17(30)29-31)39(35,36)21(25,26)27/h3-11H,2H2,1H3
InChIKeySVJBROSHPOMBNR-UHFFFAOYSA-N
XLogP3.53
TPSA129.70 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500596.49
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Related Compounds

2-[3-ethylsulfonyl-5-(4-fluorophenyl)-2-pyridinyl]-6-(trifluoromethylsulfonyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one
CID 155685694
2-[4-[5-ethylsulfonyl-6-[3-oxo-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-2-yl]-3-pyridinyl]phenoxy]-2-methylpropanamide
CID 155685608
2-(5-cyclopropyl-3-ethylsulfonyl-2-pyridinyl)-6-(trifluoromethylsulfonyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one
CID 155685565
2-[3-ethylsulfonyl-5-[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)phenyl]-2-pyridinyl]-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one
CID 155685446
2-[5-[4-(difluoromethoxy)phenyl]-3-ethylsulfonyl-2-pyridinyl]-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one
CID 155685594
2-[3-ethylsulfonyl-5-[2-fluoro-5-(trifluoromethoxy)phenyl]-2-pyridinyl]-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one
CID 155685556
2-[3-ethylsulfonyl-5-[4-(2-methoxyethoxy)phenyl]-2-pyridinyl]-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one
CID 155685487
2-[3-ethylsulfonyl-5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]-6-(2,2,2-trifluoroethoxy)-[1,2,4]triazolo[4,3-a]pyridin-3-one
CID 155685759
2-[5-(4-chloro-3-ethylphenyl)-3-ethylsulfonyl-2-pyridinyl]-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one
CID 155685630
2-[5-[2-chloro-5-(trifluoromethoxy)phenyl]-3-ethylsulfonyl-2-pyridinyl]-7-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one
CID 155685559
ethyl 5-ethylsulfonyl-6-[3-oxo-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-2-yl]pyridine-3-carboxylate
CID 155685797
2-[3-ethylsulfonyl-5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]-4-methyl-7-(trifluoromethyl)phthalazin-1-one
CID 156641607

Frequently Asked Questions

What is the IUPAC name of 2-[3-ethylsulfonyl-5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]-6-(trifluoromethylsulfonyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one?
The IUPAC name of 2-[3-ethylsulfonyl-5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]-6-(trifluoromethylsulfonyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one (CID 155685749) is 2-[3-ethylsulfonyl-5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]-6-(trifluoromethylsulfonyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one.
What is the SMILES notation for 2-[3-ethylsulfonyl-5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]-6-(trifluoromethylsulfonyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one?
The canonical SMILES for 2-[3-ethylsulfonyl-5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]-6-(trifluoromethylsulfonyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one is CCS(=O)(=O)c1cc(-c2ccc(OC(F)(F)F)cc2)cnc1-n1nc2ccc(S(=O)(=O)C(F)(F)F)cn2c1=O.
What is the InChIKey of 2-[3-ethylsulfonyl-5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]-6-(trifluoromethylsulfonyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one?
The InChIKey is SVJBROSHPOMBNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14F6N4O6S2/c1-2-38(33,34)16-9-13(12-3-5-14(6-4-12)37-20(22,23)24)10-28-18(16)31-19(32)30-11-15(7-8-17(30)29-31)39(35,36)21(25,26)27/h3-11H,2H2,1H3.
What are the key properties of 2-[3-ethylsulfonyl-5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]-6-(trifluoromethylsulfonyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one?
2-[3-ethylsulfonyl-5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]-6-(trifluoromethylsulfonyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one has a molecular weight of 596.49 g/mol, XLogP of 3.53, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-ethylsulfonyl-5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]-6-(trifluoromethylsulfonyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one is sourced from PubChem (CID 155685749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).