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

C25H27N5O3S — CID 3190004

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

2-[(8-methoxy-4-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-1-[4-(2-methoxyphenyl)piperazin-1-yl]ethanone (PubChem CID 3190004) has the molecular formula C25H27N5O3S and a molecular weight of 477.59 g/mol. Its IUPAC name is 2-[(8-methoxy-4-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-1-[4-(2-methoxyphenyl)piperazin-1-yl]ethanone.

Molecular Properties

• Compound Name: 2-[(8-methoxy-4-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-1-[4-(2-methoxyphenyl)piperazin-1-yl]ethanone
• PubChem CID: 3190004
• Molecular Formula: C25H27N5O3S
• Molecular Weight: 477.59 g/mol
• Exact Mass: 477.18
• IUPAC Name: 2-[(8-methoxy-4-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-1-[4-(2-methoxyphenyl)piperazin-1-yl]ethanone
• SMILES: COc1ccc2cc(C)c3nnc(SCC(=O)N4CCN(c5ccccc5OC)CC4)n3c2c1
• InChI: InChI=1S/C25H27N5O3S/c1-17-14-18-8-9-19(32-2)15-21(18)30-24(17)26-27-25(30)34-16-23(31)29-12-10-28(11-13-29)20-6-4-5-7-22(20)33-3/h4-9,14-15H,10-13,16H2,1-3H3
• InChIKey: NKBRVRQQRCNQQH-UHFFFAOYSA-N
• XLogP: 3.65
• TPSA: 72.20 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	477.59
LogP ≤ 5	3.65
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 2-[(8-methoxy-4-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-1-[4-(2-methoxyphenyl)piperazin-1-yl]ethanone (CID 3190004) is 2-[(8-methoxy-4-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-1-[4-(2-methoxyphenyl)piperazin-1-yl]ethanone.

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

The canonical SMILES for 2-[(8-methoxy-4-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-1-[4-(2-methoxyphenyl)piperazin-1-yl]ethanone is COc1ccc2cc(C)c3nnc(SCC(=O)N4CCN(c5ccccc5OC)CC4)n3c2c1.

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

The InChIKey is NKBRVRQQRCNQQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5O3S/c1-17-14-18-8-9-19(32-2)15-21(18)30-24(17)26-27-25(30)34-16-23(31)29-12-10-28(11-13-29)20-6-4-5-7-22(20)33-3/h4-9,14-15H,10-13,16H2,1-3H3.

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

2-[(8-methoxy-4-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-1-[4-(2-methoxyphenyl)piperazin-1-yl]ethanone has a molecular weight of 477.59 g/mol, XLogP of 3.65, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(8-methoxy-4-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-1-[4-(2-methoxyphenyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 3190004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).