4-benzyl-1-[2-(2-methoxyphenyl)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one

C25H20N4O3S — CID 16515928

About 4-benzyl-1-[2-(2-methoxyphenyl)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one

4-benzyl-1-[2-(2-methoxyphenyl)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one (PubChem CID 16515928) has the molecular formula C25H20N4O3S and a molecular weight of 456.53 g/mol. Its IUPAC name is 4-benzyl-1-[2-(2-methoxyphenyl)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one.

Molecular Properties

• Compound Name: 4-benzyl-1-[2-(2-methoxyphenyl)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
• PubChem CID: 16515928
• Molecular Formula: C25H20N4O3S
• Molecular Weight: 456.53 g/mol
• Exact Mass: 456.13
• IUPAC Name: 4-benzyl-1-[2-(2-methoxyphenyl)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
• SMILES: COc1ccccc1C(=O)CSc1nnc2n(Cc3ccccc3)c(=O)c3ccccc3n12
• InChI: InChI=1S/C25H20N4O3S/c1-32-22-14-8-6-12-19(22)21(30)16-33-25-27-26-24-28(15-17-9-3-2-4-10-17)23(31)18-11-5-7-13-20(18)29(24)25/h2-14H,15-16H2,1H3
• InChIKey: MTNZFFCSCDIRFU-UHFFFAOYSA-N
• XLogP: 4.08
• TPSA: 78.49 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	456.53
LogP ≤ 5	4.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 4-benzyl-1-[2-(2-methoxyphenyl)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one (CID 16515928) is 4-benzyl-1-[2-(2-methoxyphenyl)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one.

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

The canonical SMILES for 4-benzyl-1-[2-(2-methoxyphenyl)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one is COc1ccccc1C(=O)CSc1nnc2n(Cc3ccccc3)c(=O)c3ccccc3n12.

What is the InChIKey of 4-benzyl-1-[2-(2-methoxyphenyl)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one?

The InChIKey is MTNZFFCSCDIRFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N4O3S/c1-32-22-14-8-6-12-19(22)21(30)16-33-25-27-26-24-28(15-17-9-3-2-4-10-17)23(31)18-11-5-7-13-20(18)29(24)25/h2-14H,15-16H2,1H3.

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

4-benzyl-1-[2-(2-methoxyphenyl)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one has a molecular weight of 456.53 g/mol, XLogP of 4.08, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-benzyl-1-[2-(2-methoxyphenyl)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one is sourced from PubChem (CID 16515928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).