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

C21H16ClF3N4O4S — CID 155685549

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

2-[5-(4-chloro-2-methoxyphenyl)-3-ethylsulfonyl-2-pyridinyl]-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one (PubChem CID 155685549) has the molecular formula C21H16ClF3N4O4S and a molecular weight of 512.90 g/mol. Its IUPAC name is 2-[5-(4-chloro-2-methoxyphenyl)-3-ethylsulfonyl-2-pyridinyl]-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one.

Molecular Properties

• Compound Name: 2-[5-(4-chloro-2-methoxyphenyl)-3-ethylsulfonyl-2-pyridinyl]-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one
• PubChem CID: 155685549
• Molecular Formula: C21H16ClF3N4O4S
• Molecular Weight: 512.90 g/mol
• Exact Mass: 512.05
• IUPAC Name: 2-[5-(4-chloro-2-methoxyphenyl)-3-ethylsulfonyl-2-pyridinyl]-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one
• SMILES: CCS(=O)(=O)c1cc(-c2ccc(Cl)cc2OC)cnc1-n1nc2ccc(C(F)(F)F)cn2c1=O
• InChI: InChI=1S/C21H16ClF3N4O4S/c1-3-34(31,32)17-8-12(15-6-5-14(22)9-16(15)33-2)10-26-19(17)29-20(30)28-11-13(21(23,24)25)4-7-18(28)27-29/h4-11H,3H2,1-2H3
• InChIKey: IWHQGUYWJGHBFI-UHFFFAOYSA-N
• XLogP: 4.02
• TPSA: 95.56 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.90
LogP ≤ 5	4.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 2-[5-(4-chloro-2-methoxyphenyl)-3-ethylsulfonyl-2-pyridinyl]-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one (CID 155685549) is 2-[5-(4-chloro-2-methoxyphenyl)-3-ethylsulfonyl-2-pyridinyl]-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one.

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

The canonical SMILES for 2-[5-(4-chloro-2-methoxyphenyl)-3-ethylsulfonyl-2-pyridinyl]-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one is CCS(=O)(=O)c1cc(-c2ccc(Cl)cc2OC)cnc1-n1nc2ccc(C(F)(F)F)cn2c1=O.

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

The InChIKey is IWHQGUYWJGHBFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClF3N4O4S/c1-3-34(31,32)17-8-12(15-6-5-14(22)9-16(15)33-2)10-26-19(17)29-20(30)28-11-13(21(23,24)25)4-7-18(28)27-29/h4-11H,3H2,1-2H3.

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

2-[5-(4-chloro-2-methoxyphenyl)-3-ethylsulfonyl-2-pyridinyl]-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one has a molecular weight of 512.90 g/mol, XLogP of 4.02, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-(4-chloro-2-methoxyphenyl)-3-ethylsulfonyl-2-pyridinyl]-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one is sourced from PubChem (CID 155685549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).