4-[(4-methylphenyl)methyl]-1-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one

C25H27N5O2S — CID 2999270

About 4-[(4-methylphenyl)methyl]-1-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one

4-[(4-methylphenyl)methyl]-1-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one (PubChem CID 2999270) has the molecular formula C25H27N5O2S and a molecular weight of 461.59 g/mol. Its IUPAC name is 4-[(4-methylphenyl)methyl]-1-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one.

Molecular Properties

• Compound Name: 4-[(4-methylphenyl)methyl]-1-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
• PubChem CID: 2999270
• Molecular Formula: C25H27N5O2S
• Molecular Weight: 461.59 g/mol
• Exact Mass: 461.19
• IUPAC Name: 4-[(4-methylphenyl)methyl]-1-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
• SMILES: Cc1ccc(Cn2c(=O)c3ccccc3n3c(SCC(=O)N4CCCCC4C)nnc23)cc1
• InChI: InChI=1S/C25H27N5O2S/c1-17-10-12-19(13-11-17)15-29-23(32)20-8-3-4-9-21(20)30-24(29)26-27-25(30)33-16-22(31)28-14-6-5-7-18(28)2/h3-4,8-13,18H,5-7,14-16H2,1-2H3
• InChIKey: BUPJRUNUOCXYSO-UHFFFAOYSA-N
• XLogP: 3.89
• TPSA: 72.50 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	461.59
LogP ≤ 5	3.89
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[(4-methylphenyl)methyl]-1-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one?

The IUPAC name of 4-[(4-methylphenyl)methyl]-1-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one (CID 2999270) is 4-[(4-methylphenyl)methyl]-1-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one.

What is the SMILES notation for 4-[(4-methylphenyl)methyl]-1-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one?

The canonical SMILES for 4-[(4-methylphenyl)methyl]-1-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one is Cc1ccc(Cn2c(=O)c3ccccc3n3c(SCC(=O)N4CCCCC4C)nnc23)cc1.

What is the InChIKey of 4-[(4-methylphenyl)methyl]-1-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one?

The InChIKey is BUPJRUNUOCXYSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5O2S/c1-17-10-12-19(13-11-17)15-29-23(32)20-8-3-4-9-21(20)30-24(29)26-27-25(30)33-16-22(31)28-14-6-5-7-18(28)2/h3-4,8-13,18H,5-7,14-16H2,1-2H3.

What are the key properties of 4-[(4-methylphenyl)methyl]-1-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one?

4-[(4-methylphenyl)methyl]-1-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one has a molecular weight of 461.59 g/mol, XLogP of 3.89, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(4-methylphenyl)methyl]-1-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one is sourced from PubChem (CID 2999270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).