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

C20H13Cl2F3N4O3S — CID 155685697

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

2-[5-(2,3-dichlorophenyl)-3-ethylsulfonyl-2-pyridinyl]-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one (PubChem CID 155685697) has the molecular formula C20H13Cl2F3N4O3S and a molecular weight of 517.32 g/mol. Its IUPAC name is 2-[5-(2,3-dichlorophenyl)-3-ethylsulfonyl-2-pyridinyl]-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one.

Molecular Properties

• Compound Name: 2-[5-(2,3-dichlorophenyl)-3-ethylsulfonyl-2-pyridinyl]-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one
• PubChem CID: 155685697
• Molecular Formula: C20H13Cl2F3N4O3S
• Molecular Weight: 517.32 g/mol
• Exact Mass: 516.00
• IUPAC Name: 2-[5-(2,3-dichlorophenyl)-3-ethylsulfonyl-2-pyridinyl]-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one
• SMILES: CCS(=O)(=O)c1cc(-c2cccc(Cl)c2Cl)cnc1-n1nc2ccc(C(F)(F)F)cn2c1=O
• InChI: InChI=1S/C20H13Cl2F3N4O3S/c1-2-33(31,32)15-8-11(13-4-3-5-14(21)17(13)22)9-26-18(15)29-19(30)28-10-12(20(23,24)25)6-7-16(28)27-29/h3-10H,2H2,1H3
• InChIKey: KCSGURBZZGLSAF-UHFFFAOYSA-N
• XLogP: 4.67
• TPSA: 86.33 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.32
LogP ≤ 5	4.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 2-[5-(2,3-dichlorophenyl)-3-ethylsulfonyl-2-pyridinyl]-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one (CID 155685697) is 2-[5-(2,3-dichlorophenyl)-3-ethylsulfonyl-2-pyridinyl]-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one.

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

The canonical SMILES for 2-[5-(2,3-dichlorophenyl)-3-ethylsulfonyl-2-pyridinyl]-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one is CCS(=O)(=O)c1cc(-c2cccc(Cl)c2Cl)cnc1-n1nc2ccc(C(F)(F)F)cn2c1=O.

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

The InChIKey is KCSGURBZZGLSAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13Cl2F3N4O3S/c1-2-33(31,32)15-8-11(13-4-3-5-14(21)17(13)22)9-26-18(15)29-19(30)28-10-12(20(23,24)25)6-7-16(28)27-29/h3-10H,2H2,1H3.

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

2-[5-(2,3-dichlorophenyl)-3-ethylsulfonyl-2-pyridinyl]-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one has a molecular weight of 517.32 g/mol, XLogP of 4.67, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-(2,3-dichlorophenyl)-3-ethylsulfonyl-2-pyridinyl]-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one is sourced from PubChem (CID 155685697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).