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

C23H21F3N4O5S — CID 155685487

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

2-[3-ethylsulfonyl-5-[4-(2-methoxyethoxy)phenyl]-2-pyridinyl]-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one (PubChem CID 155685487) has the molecular formula C23H21F3N4O5S and a molecular weight of 522.51 g/mol. Its IUPAC name is 2-[3-ethylsulfonyl-5-[4-(2-methoxyethoxy)phenyl]-2-pyridinyl]-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one.

Molecular Properties

• Compound Name: 2-[3-ethylsulfonyl-5-[4-(2-methoxyethoxy)phenyl]-2-pyridinyl]-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one
• PubChem CID: 155685487
• Molecular Formula: C23H21F3N4O5S
• Molecular Weight: 522.51 g/mol
• Exact Mass: 522.12
• IUPAC Name: 2-[3-ethylsulfonyl-5-[4-(2-methoxyethoxy)phenyl]-2-pyridinyl]-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one
• SMILES: CCS(=O)(=O)c1cc(-c2ccc(OCCOC)cc2)cnc1-n1nc2ccc(C(F)(F)F)cn2c1=O
• InChI: InChI=1S/C23H21F3N4O5S/c1-3-36(32,33)19-12-16(15-4-7-18(8-5-15)35-11-10-34-2)13-27-21(19)30-22(31)29-14-17(23(24,25)26)6-9-20(29)28-30/h4-9,12-14H,3,10-11H2,1-2H3
• InChIKey: ITBDRBHGVLMTHT-UHFFFAOYSA-N
• XLogP: 3.38
• TPSA: 104.79 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.51
LogP ≤ 5	3.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-[3-ethylsulfonyl-5-[4-(2-methoxyethoxy)phenyl]-2-pyridinyl]-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one (CID 155685487) is 2-[3-ethylsulfonyl-5-[4-(2-methoxyethoxy)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-[4-(2-methoxyethoxy)phenyl]-2-pyridinyl]-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one?

The canonical SMILES for 2-[3-ethylsulfonyl-5-[4-(2-methoxyethoxy)phenyl]-2-pyridinyl]-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one is CCS(=O)(=O)c1cc(-c2ccc(OCCOC)cc2)cnc1-n1nc2ccc(C(F)(F)F)cn2c1=O.

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

The InChIKey is ITBDRBHGVLMTHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F3N4O5S/c1-3-36(32,33)19-12-16(15-4-7-18(8-5-15)35-11-10-34-2)13-27-21(19)30-22(31)29-14-17(23(24,25)26)6-9-20(29)28-30/h4-9,12-14H,3,10-11H2,1-2H3.

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

2-[3-ethylsulfonyl-5-[4-(2-methoxyethoxy)phenyl]-2-pyridinyl]-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one has a molecular weight of 522.51 g/mol, XLogP of 3.38, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-ethylsulfonyl-5-[4-(2-methoxyethoxy)phenyl]-2-pyridinyl]-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one is sourced from PubChem (CID 155685487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).