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

C27H25N5O2S — CID 4804893

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

2-[(4-benzyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-N-methyl-N-[(2-methylphenyl)methyl]acetamide (PubChem CID 4804893) has the molecular formula C27H25N5O2S and a molecular weight of 483.60 g/mol. Its IUPAC name is 2-[(4-benzyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-N-methyl-N-[(2-methylphenyl)methyl]acetamide.

Molecular Properties

• Compound Name: 2-[(4-benzyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-N-methyl-N-[(2-methylphenyl)methyl]acetamide
• PubChem CID: 4804893
• Molecular Formula: C27H25N5O2S
• Molecular Weight: 483.60 g/mol
• Exact Mass: 483.17
• IUPAC Name: 2-[(4-benzyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-N-methyl-N-[(2-methylphenyl)methyl]acetamide
• SMILES: Cc1ccccc1CN(C)C(=O)CSc1nnc2n(Cc3ccccc3)c(=O)c3ccccc3n12
• InChI: InChI=1S/C27H25N5O2S/c1-19-10-6-7-13-21(19)17-30(2)24(33)18-35-27-29-28-26-31(16-20-11-4-3-5-12-20)25(34)22-14-8-9-15-23(22)32(26)27/h3-15H,16-18H2,1-2H3
• InChIKey: YYLVDYLQPQPZEQ-UHFFFAOYSA-N
• XLogP: 4.15
• TPSA: 72.50 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	483.60
LogP ≤ 5	4.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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-methyl-N-[(2-methylphenyl)methyl]acetamide?

The IUPAC name of 2-[(4-benzyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-N-methyl-N-[(2-methylphenyl)methyl]acetamide (CID 4804893) is 2-[(4-benzyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-N-methyl-N-[(2-methylphenyl)methyl]acetamide.

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

The canonical SMILES for 2-[(4-benzyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-N-methyl-N-[(2-methylphenyl)methyl]acetamide is Cc1ccccc1CN(C)C(=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-methyl-N-[(2-methylphenyl)methyl]acetamide?

The InChIKey is YYLVDYLQPQPZEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N5O2S/c1-19-10-6-7-13-21(19)17-30(2)24(33)18-35-27-29-28-26-31(16-20-11-4-3-5-12-20)25(34)22-14-8-9-15-23(22)32(26)27/h3-15H,16-18H2,1-2H3.

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

2-[(4-benzyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-N-methyl-N-[(2-methylphenyl)methyl]acetamide has a molecular weight of 483.60 g/mol, XLogP of 4.15, 7 rotatable bonds, 0 hydrogen bond donors, and 7 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-methyl-N-[(2-methylphenyl)methyl]acetamide is sourced from PubChem (CID 4804893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).