2-[(4-benzyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-N-(2-methoxyphenyl)acetamide

C25H21N5O3S — CID 16516015

About 2-[(4-benzyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-N-(2-methoxyphenyl)acetamide

2-[(4-benzyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-N-(2-methoxyphenyl)acetamide (PubChem CID 16516015) has the molecular formula C25H21N5O3S and a molecular weight of 471.54 g/mol. Its IUPAC name is 2-[(4-benzyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-N-(2-methoxyphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[(4-benzyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-N-(2-methoxyphenyl)acetamide
• PubChem CID: 16516015
• Molecular Formula: C25H21N5O3S
• Molecular Weight: 471.54 g/mol
• Exact Mass: 471.14
• IUPAC Name: 2-[(4-benzyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-N-(2-methoxyphenyl)acetamide
• SMILES: COc1ccccc1NC(=O)CSc1nnc2n(Cc3ccccc3)c(=O)c3ccccc3n12
• InChI: InChI=1S/C25H21N5O3S/c1-33-21-14-8-6-12-19(21)26-22(31)16-34-25-28-27-24-29(15-17-9-3-2-4-10-17)23(32)18-11-5-7-13-20(18)30(24)25/h2-14H,15-16H2,1H3,(H,26,31)
• InChIKey: NFCCUHXOGWYQFJ-UHFFFAOYSA-N
• XLogP: 3.83
• TPSA: 90.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	471.54
LogP ≤ 5	3.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 2-[(4-benzyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-N-(2-methoxyphenyl)acetamide (CID 16516015) is 2-[(4-benzyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-N-(2-methoxyphenyl)acetamide.

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

The canonical SMILES for 2-[(4-benzyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-N-(2-methoxyphenyl)acetamide is COc1ccccc1NC(=O)CSc1nnc2n(Cc3ccccc3)c(=O)c3ccccc3n12.

What is the InChIKey of 2-[(4-benzyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-N-(2-methoxyphenyl)acetamide?

The InChIKey is NFCCUHXOGWYQFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N5O3S/c1-33-21-14-8-6-12-19(21)26-22(31)16-34-25-28-27-24-29(15-17-9-3-2-4-10-17)23(32)18-11-5-7-13-20(18)30(24)25/h2-14H,15-16H2,1H3,(H,26,31).

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

2-[(4-benzyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-N-(2-methoxyphenyl)acetamide has a molecular weight of 471.54 g/mol, XLogP of 3.83, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4-benzyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-N-(2-methoxyphenyl)acetamide is sourced from PubChem (CID 16516015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).