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

C26H21N5O3S — CID 16515981

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

N-(3-acetylphenyl)-2-[(4-benzyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide (PubChem CID 16515981) has the molecular formula C26H21N5O3S and a molecular weight of 483.55 g/mol. Its IUPAC name is N-(3-acetylphenyl)-2-[(4-benzyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-(3-acetylphenyl)-2-[(4-benzyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide
• PubChem CID: 16515981
• Molecular Formula: C26H21N5O3S
• Molecular Weight: 483.55 g/mol
• Exact Mass: 483.14
• IUPAC Name: N-(3-acetylphenyl)-2-[(4-benzyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide
• SMILES: CC(=O)c1cccc(NC(=O)CSc2nnc3n(Cc4ccccc4)c(=O)c4ccccc4n23)c1
• InChI: InChI=1S/C26H21N5O3S/c1-17(32)19-10-7-11-20(14-19)27-23(33)16-35-26-29-28-25-30(15-18-8-3-2-4-9-18)24(34)21-12-5-6-13-22(21)31(25)26/h2-14H,15-16H2,1H3,(H,27,33)
• InChIKey: QFLSUPSTCXWZJK-UHFFFAOYSA-N
• XLogP: 4.03
• TPSA: 98.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	483.55
LogP ≤ 5	4.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of N-(3-acetylphenyl)-2-[(4-benzyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide (CID 16515981) is N-(3-acetylphenyl)-2-[(4-benzyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide.

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

The canonical SMILES for N-(3-acetylphenyl)-2-[(4-benzyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide is CC(=O)c1cccc(NC(=O)CSc2nnc3n(Cc4ccccc4)c(=O)c4ccccc4n23)c1.

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

The InChIKey is QFLSUPSTCXWZJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21N5O3S/c1-17(32)19-10-7-11-20(14-19)27-23(33)16-35-26-29-28-25-30(15-18-8-3-2-4-9-18)24(34)21-12-5-6-13-22(21)31(25)26/h2-14H,15-16H2,1H3,(H,27,33).

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

N-(3-acetylphenyl)-2-[(4-benzyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide has a molecular weight of 483.55 g/mol, XLogP of 4.03, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-acetylphenyl)-2-[(4-benzyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide is sourced from PubChem (CID 16515981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).