4-[(2-methoxyphenyl)methyl]-1-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one

C24H25N5O3S — CID 2591729

About 4-[(2-methoxyphenyl)methyl]-1-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one

4-[(2-methoxyphenyl)methyl]-1-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one (PubChem CID 2591729) has the molecular formula C24H25N5O3S and a molecular weight of 463.56 g/mol. Its IUPAC name is 4-[(2-methoxyphenyl)methyl]-1-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one.

Molecular Properties

• Compound Name: 4-[(2-methoxyphenyl)methyl]-1-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
• PubChem CID: 2591729
• Molecular Formula: C24H25N5O3S
• Molecular Weight: 463.56 g/mol
• Exact Mass: 463.17
• IUPAC Name: 4-[(2-methoxyphenyl)methyl]-1-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
• SMILES: COc1ccccc1Cn1c(=O)c2ccccc2n2c(SCC(=O)N3CCCCC3)nnc12
• InChI: InChI=1S/C24H25N5O3S/c1-32-20-12-6-3-9-17(20)15-28-22(31)18-10-4-5-11-19(18)29-23(28)25-26-24(29)33-16-21(30)27-13-7-2-8-14-27/h3-6,9-12H,2,7-8,13-16H2,1H3
• InChIKey: ZICMJEVNIZQLQY-UHFFFAOYSA-N
• XLogP: 3.21
• TPSA: 81.73 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	463.56
LogP ≤ 5	3.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[(2-methoxyphenyl)methyl]-1-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one?

The IUPAC name of 4-[(2-methoxyphenyl)methyl]-1-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one (CID 2591729) is 4-[(2-methoxyphenyl)methyl]-1-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one.

What is the SMILES notation for 4-[(2-methoxyphenyl)methyl]-1-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one?

The canonical SMILES for 4-[(2-methoxyphenyl)methyl]-1-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one is COc1ccccc1Cn1c(=O)c2ccccc2n2c(SCC(=O)N3CCCCC3)nnc12.

What is the InChIKey of 4-[(2-methoxyphenyl)methyl]-1-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one?

The InChIKey is ZICMJEVNIZQLQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N5O3S/c1-32-20-12-6-3-9-17(20)15-28-22(31)18-10-4-5-11-19(18)29-23(28)25-26-24(29)33-16-21(30)27-13-7-2-8-14-27/h3-6,9-12H,2,7-8,13-16H2,1H3.

What are the key properties of 4-[(2-methoxyphenyl)methyl]-1-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one?

4-[(2-methoxyphenyl)methyl]-1-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one has a molecular weight of 463.56 g/mol, XLogP of 3.21, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2-methoxyphenyl)methyl]-1-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one is sourced from PubChem (CID 2591729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).