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

C18H13F3N4O3S2 — CID 155685754

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

2-(3-ethylsulfonyl-5-thiophen-2-yl-2-pyridinyl)-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one (PubChem CID 155685754) has the molecular formula C18H13F3N4O3S2 and a molecular weight of 454.46 g/mol. Its IUPAC name is 2-(3-ethylsulfonyl-5-thiophen-2-yl-2-pyridinyl)-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one.

Molecular Properties

• Compound Name: 2-(3-ethylsulfonyl-5-thiophen-2-yl-2-pyridinyl)-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one
• PubChem CID: 155685754
• Molecular Formula: C18H13F3N4O3S2
• Molecular Weight: 454.46 g/mol
• Exact Mass: 454.04
• IUPAC Name: 2-(3-ethylsulfonyl-5-thiophen-2-yl-2-pyridinyl)-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one
• SMILES: CCS(=O)(=O)c1cc(-c2cccs2)cnc1-n1nc2ccc(C(F)(F)F)cn2c1=O
• InChI: InChI=1S/C18H13F3N4O3S2/c1-2-30(27,28)14-8-11(13-4-3-7-29-13)9-22-16(14)25-17(26)24-10-12(18(19,20)21)5-6-15(24)23-25/h3-10H,2H2,1H3
• InChIKey: RLGRVGVLLZROTR-UHFFFAOYSA-N
• XLogP: 3.42
• TPSA: 86.33 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	454.46
LogP ≤ 5	3.42
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 2-(3-ethylsulfonyl-5-thiophen-2-yl-2-pyridinyl)-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one (CID 155685754) is 2-(3-ethylsulfonyl-5-thiophen-2-yl-2-pyridinyl)-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one.

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

The canonical SMILES for 2-(3-ethylsulfonyl-5-thiophen-2-yl-2-pyridinyl)-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one is CCS(=O)(=O)c1cc(-c2cccs2)cnc1-n1nc2ccc(C(F)(F)F)cn2c1=O.

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

The InChIKey is RLGRVGVLLZROTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F3N4O3S2/c1-2-30(27,28)14-8-11(13-4-3-7-29-13)9-22-16(14)25-17(26)24-10-12(18(19,20)21)5-6-15(24)23-25/h3-10H,2H2,1H3.

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

2-(3-ethylsulfonyl-5-thiophen-2-yl-2-pyridinyl)-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one has a molecular weight of 454.46 g/mol, XLogP of 3.42, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-ethylsulfonyl-5-thiophen-2-yl-2-pyridinyl)-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one is sourced from PubChem (CID 155685754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).