N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide

C24H25N5O2S2 — CID 24567254

About N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide

N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide (PubChem CID 24567254) has the molecular formula C24H25N5O2S2 and a molecular weight of 479.63 g/mol. Its IUPAC name is N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide
• PubChem CID: 24567254
• Molecular Formula: C24H25N5O2S2
• Molecular Weight: 479.63 g/mol
• Exact Mass: 479.14
• IUPAC Name: N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide
• SMILES: C=CCn1c(=O)c2ccccc2n2c(SCC(=O)NCCSCc3ccc(C)cc3)nnc12
• InChI: InChI=1S/C24H25N5O2S2/c1-3-13-28-22(31)19-6-4-5-7-20(19)29-23(28)26-27-24(29)33-16-21(30)25-12-14-32-15-18-10-8-17(2)9-11-18/h3-11H,1,12-16H2,2H3,(H,25,30)
• InChIKey: FOCFSTWNLBZZRU-UHFFFAOYSA-N
• XLogP: 3.68
• TPSA: 81.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	479.63
LogP ≤ 5	3.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide?

The IUPAC name of N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide (CID 24567254) is N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide.

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

The canonical SMILES for N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide is C=CCn1c(=O)c2ccccc2n2c(SCC(=O)NCCSCc3ccc(C)cc3)nnc12.

What is the InChIKey of N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide?

The InChIKey is FOCFSTWNLBZZRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N5O2S2/c1-3-13-28-22(31)19-6-4-5-7-20(19)29-23(28)26-27-24(29)33-16-21(30)25-12-14-32-15-18-10-8-17(2)9-11-18/h3-11H,1,12-16H2,2H3,(H,25,30).

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

N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide has a molecular weight of 479.63 g/mol, XLogP of 3.68, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide is sourced from PubChem (CID 24567254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).