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

C16H14F3N5O3S — CID 155685769

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

2-(5-cyclopropyl-3-ethylsulfonyl-2-pyridinyl)-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyrazin-3-one (PubChem CID 155685769) has the molecular formula C16H14F3N5O3S and a molecular weight of 413.38 g/mol. Its IUPAC name is 2-(5-cyclopropyl-3-ethylsulfonyl-2-pyridinyl)-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyrazin-3-one.

Molecular Properties

• Compound Name: 2-(5-cyclopropyl-3-ethylsulfonyl-2-pyridinyl)-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyrazin-3-one
• PubChem CID: 155685769
• Molecular Formula: C16H14F3N5O3S
• Molecular Weight: 413.38 g/mol
• Exact Mass: 413.08
• IUPAC Name: 2-(5-cyclopropyl-3-ethylsulfonyl-2-pyridinyl)-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyrazin-3-one
• SMILES: CCS(=O)(=O)c1cc(C2CC2)cnc1-n1nc2cnc(C(F)(F)F)cn2c1=O
• InChI: InChI=1S/C16H14F3N5O3S/c1-2-28(26,27)11-5-10(9-3-4-9)6-21-14(11)24-15(25)23-8-12(16(17,18)19)20-7-13(23)22-24/h5-9H,2-4H2,1H3
• InChIKey: WNFMLWBUIXZCDI-UHFFFAOYSA-N
• XLogP: 1.97
• TPSA: 99.22 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	413.38
LogP ≤ 5	1.97
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 2-(5-cyclopropyl-3-ethylsulfonyl-2-pyridinyl)-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyrazin-3-one (CID 155685769) is 2-(5-cyclopropyl-3-ethylsulfonyl-2-pyridinyl)-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyrazin-3-one.

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

The canonical SMILES for 2-(5-cyclopropyl-3-ethylsulfonyl-2-pyridinyl)-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyrazin-3-one is CCS(=O)(=O)c1cc(C2CC2)cnc1-n1nc2cnc(C(F)(F)F)cn2c1=O.

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

The InChIKey is WNFMLWBUIXZCDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F3N5O3S/c1-2-28(26,27)11-5-10(9-3-4-9)6-21-14(11)24-15(25)23-8-12(16(17,18)19)20-7-13(23)22-24/h5-9H,2-4H2,1H3.

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

2-(5-cyclopropyl-3-ethylsulfonyl-2-pyridinyl)-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyrazin-3-one has a molecular weight of 413.38 g/mol, XLogP of 1.97, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(5-cyclopropyl-3-ethylsulfonyl-2-pyridinyl)-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyrazin-3-one is sourced from PubChem (CID 155685769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).