4-(3-ethoxypropyl)-1-[(2,4,6-trimethylphenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one

C24H28N4O2S — CID 60590691

About 4-(3-ethoxypropyl)-1-[(2,4,6-trimethylphenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one

4-(3-ethoxypropyl)-1-[(2,4,6-trimethylphenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one (PubChem CID 60590691) has the molecular formula C24H28N4O2S and a molecular weight of 436.58 g/mol. Its IUPAC name is 4-(3-ethoxypropyl)-1-[(2,4,6-trimethylphenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one.

Molecular Properties

• Compound Name: 4-(3-ethoxypropyl)-1-[(2,4,6-trimethylphenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
• PubChem CID: 60590691
• Molecular Formula: C24H28N4O2S
• Molecular Weight: 436.58 g/mol
• Exact Mass: 436.19
• IUPAC Name: 4-(3-ethoxypropyl)-1-[(2,4,6-trimethylphenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
• SMILES: CCOCCCn1c(=O)c2ccccc2n2c(SCc3c(C)cc(C)cc3C)nnc12
• InChI: InChI=1S/C24H28N4O2S/c1-5-30-12-8-11-27-22(29)19-9-6-7-10-21(19)28-23(27)25-26-24(28)31-15-20-17(3)13-16(2)14-18(20)4/h6-7,9-10,13-14H,5,8,11-12,15H2,1-4H3
• InChIKey: PLLOXMSBJBQJLC-UHFFFAOYSA-N
• XLogP: 4.69
• TPSA: 61.42 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	436.58
LogP ≤ 5	4.69
H-Bond Donors ≤ 5	0
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 4-(3-ethoxypropyl)-1-[(2,4,6-trimethylphenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one?

The IUPAC name of 4-(3-ethoxypropyl)-1-[(2,4,6-trimethylphenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one (CID 60590691) is 4-(3-ethoxypropyl)-1-[(2,4,6-trimethylphenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one.

What is the SMILES notation for 4-(3-ethoxypropyl)-1-[(2,4,6-trimethylphenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one?

The canonical SMILES for 4-(3-ethoxypropyl)-1-[(2,4,6-trimethylphenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one is CCOCCCn1c(=O)c2ccccc2n2c(SCc3c(C)cc(C)cc3C)nnc12.

What is the InChIKey of 4-(3-ethoxypropyl)-1-[(2,4,6-trimethylphenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one?

The InChIKey is PLLOXMSBJBQJLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O2S/c1-5-30-12-8-11-27-22(29)19-9-6-7-10-21(19)28-23(27)25-26-24(28)31-15-20-17(3)13-16(2)14-18(20)4/h6-7,9-10,13-14H,5,8,11-12,15H2,1-4H3.

What are the key properties of 4-(3-ethoxypropyl)-1-[(2,4,6-trimethylphenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one?

4-(3-ethoxypropyl)-1-[(2,4,6-trimethylphenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one has a molecular weight of 436.58 g/mol, XLogP of 4.69, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(3-ethoxypropyl)-1-[(2,4,6-trimethylphenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one is sourced from PubChem (CID 60590691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).