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

C22H16F6N4O4S — CID 155685759

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

2-[3-ethylsulfonyl-5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]-6-(2,2,2-trifluoroethoxy)-[1,2,4]triazolo[4,3-a]pyridin-3-one (PubChem CID 155685759) has the molecular formula C22H16F6N4O4S and a molecular weight of 546.45 g/mol. Its IUPAC name is 2-[3-ethylsulfonyl-5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]-6-(2,2,2-trifluoroethoxy)-[1,2,4]triazolo[4,3-a]pyridin-3-one.

Molecular Properties

• Compound Name: 2-[3-ethylsulfonyl-5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]-6-(2,2,2-trifluoroethoxy)-[1,2,4]triazolo[4,3-a]pyridin-3-one
• PubChem CID: 155685759
• Molecular Formula: C22H16F6N4O4S
• Molecular Weight: 546.45 g/mol
• Exact Mass: 546.08
• IUPAC Name: 2-[3-ethylsulfonyl-5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]-6-(2,2,2-trifluoroethoxy)-[1,2,4]triazolo[4,3-a]pyridin-3-one
• SMILES: CCS(=O)(=O)c1cc(-c2cccc(C(F)(F)F)c2)cnc1-n1nc2ccc(OCC(F)(F)F)cn2c1=O
• InChI: InChI=1S/C22H16F6N4O4S/c1-2-37(34,35)17-9-14(13-4-3-5-15(8-13)22(26,27)28)10-29-19(17)32-20(33)31-11-16(6-7-18(31)30-32)36-12-21(23,24)25/h3-11H,2,12H2,1H3
• InChIKey: ZRFUCMIAKMNMDE-UHFFFAOYSA-N
• XLogP: 4.30
• TPSA: 95.56 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.45
LogP ≤ 5	4.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[3-ethylsulfonyl-5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]-6-(2,2,2-trifluoroethoxy)-[1,2,4]triazolo[4,3-a]pyridin-3-one?

The IUPAC name of 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) is 2-[3-ethylsulfonyl-5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]-6-(2,2,2-trifluoroethoxy)-[1,2,4]triazolo[4,3-a]pyridin-3-one.

What is the SMILES notation for 2-[3-ethylsulfonyl-5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]-6-(2,2,2-trifluoroethoxy)-[1,2,4]triazolo[4,3-a]pyridin-3-one?

The canonical SMILES for 2-[3-ethylsulfonyl-5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]-6-(2,2,2-trifluoroethoxy)-[1,2,4]triazolo[4,3-a]pyridin-3-one is CCS(=O)(=O)c1cc(-c2cccc(C(F)(F)F)c2)cnc1-n1nc2ccc(OCC(F)(F)F)cn2c1=O.

What is the InChIKey of 2-[3-ethylsulfonyl-5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]-6-(2,2,2-trifluoroethoxy)-[1,2,4]triazolo[4,3-a]pyridin-3-one?

The InChIKey is ZRFUCMIAKMNMDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F6N4O4S/c1-2-37(34,35)17-9-14(13-4-3-5-15(8-13)22(26,27)28)10-29-19(17)32-20(33)31-11-16(6-7-18(31)30-32)36-12-21(23,24)25/h3-11H,2,12H2,1H3.

What are the key properties of 2-[3-ethylsulfonyl-5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]-6-(2,2,2-trifluoroethoxy)-[1,2,4]triazolo[4,3-a]pyridin-3-one?

2-[3-ethylsulfonyl-5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]-6-(2,2,2-trifluoroethoxy)-[1,2,4]triazolo[4,3-a]pyridin-3-one has a molecular weight of 546.45 g/mol, XLogP of 4.30, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-ethylsulfonyl-5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]-6-(2,2,2-trifluoroethoxy)-[1,2,4]triazolo[4,3-a]pyridin-3-one is sourced from PubChem (CID 155685759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).