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

C20H13Cl2F3N4O5S2 — CID 155685492

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

2-[5-(3,5-dichlorophenyl)-3-ethylsulfonyl-2-pyridinyl]-7-(trifluoromethylsulfonyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one (PubChem CID 155685492) has the molecular formula C20H13Cl2F3N4O5S2 and a molecular weight of 581.38 g/mol. Its IUPAC name is 2-[5-(3,5-dichlorophenyl)-3-ethylsulfonyl-2-pyridinyl]-7-(trifluoromethylsulfonyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one.

Molecular Properties

• Compound Name: 2-[5-(3,5-dichlorophenyl)-3-ethylsulfonyl-2-pyridinyl]-7-(trifluoromethylsulfonyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one
• PubChem CID: 155685492
• Molecular Formula: C20H13Cl2F3N4O5S2
• Molecular Weight: 581.38 g/mol
• Exact Mass: 579.97
• IUPAC Name: 2-[5-(3,5-dichlorophenyl)-3-ethylsulfonyl-2-pyridinyl]-7-(trifluoromethylsulfonyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one
• SMILES: CCS(=O)(=O)c1cc(-c2cc(Cl)cc(Cl)c2)cnc1-n1nc2cc(S(=O)(=O)C(F)(F)F)ccn2c1=O
• InChI: InChI=1S/C20H13Cl2F3N4O5S2/c1-2-35(31,32)16-7-12(11-5-13(21)8-14(22)6-11)10-26-18(16)29-19(30)28-4-3-15(9-17(28)27-29)36(33,34)20(23,24)25/h3-10H,2H2,1H3
• InChIKey: REXREBPLIKQWJM-UHFFFAOYSA-N
• XLogP: 3.94
• TPSA: 120.47 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	581.38
LogP ≤ 5	3.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[5-(3,5-dichlorophenyl)-3-ethylsulfonyl-2-pyridinyl]-7-(trifluoromethylsulfonyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one?

The IUPAC name of 2-[5-(3,5-dichlorophenyl)-3-ethylsulfonyl-2-pyridinyl]-7-(trifluoromethylsulfonyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one (CID 155685492) is 2-[5-(3,5-dichlorophenyl)-3-ethylsulfonyl-2-pyridinyl]-7-(trifluoromethylsulfonyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one.

What is the SMILES notation for 2-[5-(3,5-dichlorophenyl)-3-ethylsulfonyl-2-pyridinyl]-7-(trifluoromethylsulfonyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one?

The canonical SMILES for 2-[5-(3,5-dichlorophenyl)-3-ethylsulfonyl-2-pyridinyl]-7-(trifluoromethylsulfonyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one is CCS(=O)(=O)c1cc(-c2cc(Cl)cc(Cl)c2)cnc1-n1nc2cc(S(=O)(=O)C(F)(F)F)ccn2c1=O.

What is the InChIKey of 2-[5-(3,5-dichlorophenyl)-3-ethylsulfonyl-2-pyridinyl]-7-(trifluoromethylsulfonyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one?

The InChIKey is REXREBPLIKQWJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13Cl2F3N4O5S2/c1-2-35(31,32)16-7-12(11-5-13(21)8-14(22)6-11)10-26-18(16)29-19(30)28-4-3-15(9-17(28)27-29)36(33,34)20(23,24)25/h3-10H,2H2,1H3.

What are the key properties of 2-[5-(3,5-dichlorophenyl)-3-ethylsulfonyl-2-pyridinyl]-7-(trifluoromethylsulfonyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one?

2-[5-(3,5-dichlorophenyl)-3-ethylsulfonyl-2-pyridinyl]-7-(trifluoromethylsulfonyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one has a molecular weight of 581.38 g/mol, XLogP of 3.94, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-(3,5-dichlorophenyl)-3-ethylsulfonyl-2-pyridinyl]-7-(trifluoromethylsulfonyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one is sourced from PubChem (CID 155685492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).