1-[2-(difluoromethoxy)-5-methylphenyl]-2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]ethanone

C21H17F2N3O2S — CID 4813013

About 1-[2-(difluoromethoxy)-5-methylphenyl]-2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]ethanone

1-[2-(difluoromethoxy)-5-methylphenyl]-2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]ethanone (PubChem CID 4813013) has the molecular formula C21H17F2N3O2S and a molecular weight of 413.45 g/mol. Its IUPAC name is 1-[2-(difluoromethoxy)-5-methylphenyl]-2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]ethanone.

Molecular Properties

• Compound Name: 1-[2-(difluoromethoxy)-5-methylphenyl]-2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]ethanone
• PubChem CID: 4813013
• Molecular Formula: C21H17F2N3O2S
• Molecular Weight: 413.45 g/mol
• Exact Mass: 413.10
• IUPAC Name: 1-[2-(difluoromethoxy)-5-methylphenyl]-2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]ethanone
• SMILES: Cc1ccc(OC(F)F)c(C(=O)CSc2nnc3cc(C)c4ccccc4n23)c1
• InChI: InChI=1S/C21H17F2N3O2S/c1-12-7-8-18(28-20(22)23)15(9-12)17(27)11-29-21-25-24-19-10-13(2)14-5-3-4-6-16(14)26(19)21/h3-10,20H,11H2,1-2H3
• InChIKey: BZXOUGOKGQCROW-UHFFFAOYSA-N
• XLogP: 5.08
• TPSA: 56.49 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	413.45
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[2-(difluoromethoxy)-5-methylphenyl]-2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]ethanone?

The IUPAC name of 1-[2-(difluoromethoxy)-5-methylphenyl]-2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]ethanone (CID 4813013) is 1-[2-(difluoromethoxy)-5-methylphenyl]-2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]ethanone.

What is the SMILES notation for 1-[2-(difluoromethoxy)-5-methylphenyl]-2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]ethanone?

The canonical SMILES for 1-[2-(difluoromethoxy)-5-methylphenyl]-2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]ethanone is Cc1ccc(OC(F)F)c(C(=O)CSc2nnc3cc(C)c4ccccc4n23)c1.

What is the InChIKey of 1-[2-(difluoromethoxy)-5-methylphenyl]-2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]ethanone?

The InChIKey is BZXOUGOKGQCROW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F2N3O2S/c1-12-7-8-18(28-20(22)23)15(9-12)17(27)11-29-21-25-24-19-10-13(2)14-5-3-4-6-16(14)26(19)21/h3-10,20H,11H2,1-2H3.

What are the key properties of 1-[2-(difluoromethoxy)-5-methylphenyl]-2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]ethanone?

1-[2-(difluoromethoxy)-5-methylphenyl]-2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]ethanone has a molecular weight of 413.45 g/mol, XLogP of 5.08, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(difluoromethoxy)-5-methylphenyl]-2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]ethanone is sourced from PubChem (CID 4813013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).