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

C22H18ClF3N4O3S — CID 155685630

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

2-[5-(4-chloro-3-ethylphenyl)-3-ethylsulfonyl-2-pyridinyl]-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one (PubChem CID 155685630) has the molecular formula C22H18ClF3N4O3S and a molecular weight of 510.93 g/mol. Its IUPAC name is 2-[5-(4-chloro-3-ethylphenyl)-3-ethylsulfonyl-2-pyridinyl]-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one.

Molecular Properties

• Compound Name: 2-[5-(4-chloro-3-ethylphenyl)-3-ethylsulfonyl-2-pyridinyl]-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one
• PubChem CID: 155685630
• Molecular Formula: C22H18ClF3N4O3S
• Molecular Weight: 510.93 g/mol
• Exact Mass: 510.07
• IUPAC Name: 2-[5-(4-chloro-3-ethylphenyl)-3-ethylsulfonyl-2-pyridinyl]-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one
• SMILES: CCc1cc(-c2cnc(-n3nc4ccc(C(F)(F)F)cn4c3=O)c(S(=O)(=O)CC)c2)ccc1Cl
• InChI: InChI=1S/C22H18ClF3N4O3S/c1-3-13-9-14(5-7-17(13)23)15-10-18(34(32,33)4-2)20(27-11-15)30-21(31)29-12-16(22(24,25)26)6-8-19(29)28-30/h5-12H,3-4H2,1-2H3
• InChIKey: CKJNZQOKECZCBV-UHFFFAOYSA-N
• XLogP: 4.58
• TPSA: 86.33 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.93
LogP ≤ 5	4.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 2-[5-(4-chloro-3-ethylphenyl)-3-ethylsulfonyl-2-pyridinyl]-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one (CID 155685630) is 2-[5-(4-chloro-3-ethylphenyl)-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-3-ethylphenyl)-3-ethylsulfonyl-2-pyridinyl]-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one?

The canonical SMILES for 2-[5-(4-chloro-3-ethylphenyl)-3-ethylsulfonyl-2-pyridinyl]-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one is CCc1cc(-c2cnc(-n3nc4ccc(C(F)(F)F)cn4c3=O)c(S(=O)(=O)CC)c2)ccc1Cl.

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

The InChIKey is CKJNZQOKECZCBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClF3N4O3S/c1-3-13-9-14(5-7-17(13)23)15-10-18(34(32,33)4-2)20(27-11-15)30-21(31)29-12-16(22(24,25)26)6-8-19(29)28-30/h5-12H,3-4H2,1-2H3.

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

2-[5-(4-chloro-3-ethylphenyl)-3-ethylsulfonyl-2-pyridinyl]-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one has a molecular weight of 510.93 g/mol, XLogP of 4.58, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-(4-chloro-3-ethylphenyl)-3-ethylsulfonyl-2-pyridinyl]-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one is sourced from PubChem (CID 155685630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).