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

C25H29N5O2S — CID 31432682

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

2-[(5-oxo-4-pentyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-N-(3-phenylpropyl)acetamide (PubChem CID 31432682) has the molecular formula C25H29N5O2S and a molecular weight of 463.61 g/mol. Its IUPAC name is 2-[(5-oxo-4-pentyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-N-(3-phenylpropyl)acetamide.

Molecular Properties

• Compound Name: 2-[(5-oxo-4-pentyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-N-(3-phenylpropyl)acetamide
• PubChem CID: 31432682
• Molecular Formula: C25H29N5O2S
• Molecular Weight: 463.61 g/mol
• Exact Mass: 463.20
• IUPAC Name: 2-[(5-oxo-4-pentyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-N-(3-phenylpropyl)acetamide
• SMILES: CCCCCn1c(=O)c2ccccc2n2c(SCC(=O)NCCCc3ccccc3)nnc12
• InChI: InChI=1S/C25H29N5O2S/c1-2-3-9-17-29-23(32)20-14-7-8-15-21(20)30-24(29)27-28-25(30)33-18-22(31)26-16-10-13-19-11-5-4-6-12-19/h4-8,11-12,14-15H,2-3,9-10,13,16-18H2,1H3,(H,26,31)
• InChIKey: FQJSZOWYGJOFEB-UHFFFAOYSA-N
• XLogP: 4.08
• TPSA: 81.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	463.61
LogP ≤ 5	4.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-[(5-oxo-4-pentyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-N-(3-phenylpropyl)acetamide (CID 31432682) is 2-[(5-oxo-4-pentyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-N-(3-phenylpropyl)acetamide.

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

The canonical SMILES for 2-[(5-oxo-4-pentyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-N-(3-phenylpropyl)acetamide is CCCCCn1c(=O)c2ccccc2n2c(SCC(=O)NCCCc3ccccc3)nnc12.

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

The InChIKey is FQJSZOWYGJOFEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N5O2S/c1-2-3-9-17-29-23(32)20-14-7-8-15-21(20)30-24(29)27-28-25(30)33-18-22(31)26-16-10-13-19-11-5-4-6-12-19/h4-8,11-12,14-15H,2-3,9-10,13,16-18H2,1H3,(H,26,31).

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

2-[(5-oxo-4-pentyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-N-(3-phenylpropyl)acetamide has a molecular weight of 463.61 g/mol, XLogP of 4.08, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5-oxo-4-pentyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-N-(3-phenylpropyl)acetamide is sourced from PubChem (CID 31432682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).