2-[(7,8-dimethoxy-4-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-1-piperidin-1-ylethanone

C20H24N4O3S — CID 1135746

About 2-[(7,8-dimethoxy-4-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-1-piperidin-1-ylethanone

2-[(7,8-dimethoxy-4-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-1-piperidin-1-ylethanone (PubChem CID 1135746) has the molecular formula C20H24N4O3S and a molecular weight of 400.50 g/mol. Its IUPAC name is 2-[(7,8-dimethoxy-4-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-1-piperidin-1-ylethanone.

Molecular Properties

• Compound Name: 2-[(7,8-dimethoxy-4-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-1-piperidin-1-ylethanone
• PubChem CID: 1135746
• Molecular Formula: C20H24N4O3S
• Molecular Weight: 400.50 g/mol
• Exact Mass: 400.16
• IUPAC Name: 2-[(7,8-dimethoxy-4-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-1-piperidin-1-ylethanone
• SMILES: COc1cc2cc(C)c3nnc(SCC(=O)N4CCCCC4)n3c2cc1OC
• InChI: InChI=1S/C20H24N4O3S/c1-13-9-14-10-16(26-2)17(27-3)11-15(14)24-19(13)21-22-20(24)28-12-18(25)23-7-5-4-6-8-23/h9-11H,4-8,12H2,1-3H3
• InChIKey: KZXDZMAJULHPKY-UHFFFAOYSA-N
• XLogP: 3.31
• TPSA: 68.96 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	400.50
LogP ≤ 5	3.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[(7,8-dimethoxy-4-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-1-piperidin-1-ylethanone?

The IUPAC name of 2-[(7,8-dimethoxy-4-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-1-piperidin-1-ylethanone (CID 1135746) is 2-[(7,8-dimethoxy-4-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-1-piperidin-1-ylethanone.

What is the SMILES notation for 2-[(7,8-dimethoxy-4-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-1-piperidin-1-ylethanone?

The canonical SMILES for 2-[(7,8-dimethoxy-4-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-1-piperidin-1-ylethanone is COc1cc2cc(C)c3nnc(SCC(=O)N4CCCCC4)n3c2cc1OC.

What is the InChIKey of 2-[(7,8-dimethoxy-4-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-1-piperidin-1-ylethanone?

The InChIKey is KZXDZMAJULHPKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O3S/c1-13-9-14-10-16(26-2)17(27-3)11-15(14)24-19(13)21-22-20(24)28-12-18(25)23-7-5-4-6-8-23/h9-11H,4-8,12H2,1-3H3.

What are the key properties of 2-[(7,8-dimethoxy-4-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-1-piperidin-1-ylethanone?

2-[(7,8-dimethoxy-4-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-1-piperidin-1-ylethanone has a molecular weight of 400.50 g/mol, XLogP of 3.31, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(7,8-dimethoxy-4-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-1-piperidin-1-ylethanone is sourced from PubChem (CID 1135746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).