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

C21H13F7N4O4S — CID 155685556

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

2-[3-ethylsulfonyl-5-[2-fluoro-5-(trifluoromethoxy)phenyl]-2-pyridinyl]-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one (PubChem CID 155685556) has the molecular formula C21H13F7N4O4S and a molecular weight of 550.41 g/mol. Its IUPAC name is 2-[3-ethylsulfonyl-5-[2-fluoro-5-(trifluoromethoxy)phenyl]-2-pyridinyl]-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one.

Molecular Properties

• Compound Name: 2-[3-ethylsulfonyl-5-[2-fluoro-5-(trifluoromethoxy)phenyl]-2-pyridinyl]-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one
• PubChem CID: 155685556
• Molecular Formula: C21H13F7N4O4S
• Molecular Weight: 550.41 g/mol
• Exact Mass: 550.05
• IUPAC Name: 2-[3-ethylsulfonyl-5-[2-fluoro-5-(trifluoromethoxy)phenyl]-2-pyridinyl]-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one
• SMILES: CCS(=O)(=O)c1cc(-c2cc(OC(F)(F)F)ccc2F)cnc1-n1nc2ccc(C(F)(F)F)cn2c1=O
• InChI: InChI=1S/C21H13F7N4O4S/c1-2-37(34,35)16-7-11(14-8-13(4-5-15(14)22)36-21(26,27)28)9-29-18(16)32-19(33)31-10-12(20(23,24)25)3-6-17(31)30-32/h3-10H,2H2,1H3
• InChIKey: XZQAVZXRKPIHFO-UHFFFAOYSA-N
• XLogP: 4.40
• TPSA: 95.56 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.41
LogP ≤ 5	4.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

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

The canonical SMILES for 2-[3-ethylsulfonyl-5-[2-fluoro-5-(trifluoromethoxy)phenyl]-2-pyridinyl]-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one is CCS(=O)(=O)c1cc(-c2cc(OC(F)(F)F)ccc2F)cnc1-n1nc2ccc(C(F)(F)F)cn2c1=O.

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

The InChIKey is XZQAVZXRKPIHFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13F7N4O4S/c1-2-37(34,35)16-7-11(14-8-13(4-5-15(14)22)36-21(26,27)28)9-29-18(16)32-19(33)31-10-12(20(23,24)25)3-6-17(31)30-32/h3-10H,2H2,1H3.

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

2-[3-ethylsulfonyl-5-[2-fluoro-5-(trifluoromethoxy)phenyl]-2-pyridinyl]-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one has a molecular weight of 550.41 g/mol, XLogP of 4.40, 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-[2-fluoro-5-(trifluoromethoxy)phenyl]-2-pyridinyl]-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one is sourced from PubChem (CID 155685556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).