1-(azepan-1-yl)-2-[(8-methoxy-4-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]ethanone

C20H24N4O2S — CID 1172095

About 1-(azepan-1-yl)-2-[(8-methoxy-4-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]ethanone

1-(azepan-1-yl)-2-[(8-methoxy-4-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]ethanone (PubChem CID 1172095) has the molecular formula C20H24N4O2S and a molecular weight of 384.51 g/mol. Its IUPAC name is 1-(azepan-1-yl)-2-[(8-methoxy-4-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]ethanone.

Molecular Properties

• Compound Name: 1-(azepan-1-yl)-2-[(8-methoxy-4-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]ethanone
• PubChem CID: 1172095
• Molecular Formula: C20H24N4O2S
• Molecular Weight: 384.51 g/mol
• Exact Mass: 384.16
• IUPAC Name: 1-(azepan-1-yl)-2-[(8-methoxy-4-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]ethanone
• SMILES: COc1ccc2cc(C)c3nnc(SCC(=O)N4CCCCCC4)n3c2c1
• InChI: InChI=1S/C20H24N4O2S/c1-14-11-15-7-8-16(26-2)12-17(15)24-19(14)21-22-20(24)27-13-18(25)23-9-5-3-4-6-10-23/h7-8,11-12H,3-6,9-10,13H2,1-2H3
• InChIKey: MXBMZROGSKRKBT-UHFFFAOYSA-N
• XLogP: 3.69
• TPSA: 59.73 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	384.51
LogP ≤ 5	3.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-(azepan-1-yl)-2-[(8-methoxy-4-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]ethanone?

The IUPAC name of 1-(azepan-1-yl)-2-[(8-methoxy-4-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]ethanone (CID 1172095) is 1-(azepan-1-yl)-2-[(8-methoxy-4-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]ethanone.

What is the SMILES notation for 1-(azepan-1-yl)-2-[(8-methoxy-4-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]ethanone?

The canonical SMILES for 1-(azepan-1-yl)-2-[(8-methoxy-4-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]ethanone is COc1ccc2cc(C)c3nnc(SCC(=O)N4CCCCCC4)n3c2c1.

What is the InChIKey of 1-(azepan-1-yl)-2-[(8-methoxy-4-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]ethanone?

The InChIKey is MXBMZROGSKRKBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O2S/c1-14-11-15-7-8-16(26-2)12-17(15)24-19(14)21-22-20(24)27-13-18(25)23-9-5-3-4-6-10-23/h7-8,11-12H,3-6,9-10,13H2,1-2H3.

What are the key properties of 1-(azepan-1-yl)-2-[(8-methoxy-4-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]ethanone?

1-(azepan-1-yl)-2-[(8-methoxy-4-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]ethanone has a molecular weight of 384.51 g/mol, XLogP of 3.69, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(azepan-1-yl)-2-[(8-methoxy-4-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]ethanone is sourced from PubChem (CID 1172095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).