9-(4-butoxy-3-ethoxyphenyl)-2-ethylsulfanyl-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one

C25H34N4O3S — CID 135696152

About 9-(4-butoxy-3-ethoxyphenyl)-2-ethylsulfanyl-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one

9-(4-butoxy-3-ethoxyphenyl)-2-ethylsulfanyl-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one (PubChem CID 135696152) has the molecular formula C25H34N4O3S and a molecular weight of 470.64 g/mol. Its IUPAC name is 9-(4-butoxy-3-ethoxyphenyl)-2-ethylsulfanyl-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one.

Molecular Properties

• Compound Name: 9-(4-butoxy-3-ethoxyphenyl)-2-ethylsulfanyl-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
• PubChem CID: 135696152
• Molecular Formula: C25H34N4O3S
• Molecular Weight: 470.64 g/mol
• Exact Mass: 470.24
• IUPAC Name: 9-(4-butoxy-3-ethoxyphenyl)-2-ethylsulfanyl-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
• SMILES: CCCCOc1ccc(C2C3=C(CC(C)(C)CC3=O)Nc3nc(SCC)nn32)cc1OCC
• InChI: InChI=1S/C25H34N4O3S/c1-6-9-12-32-19-11-10-16(13-20(19)31-7-2)22-21-17(14-25(4,5)15-18(21)30)26-23-27-24(33-8-3)28-29(22)23/h10-11,13,22H,6-9,12,14-15H2,1-5H3,(H,26,27,28)
• InChIKey: SPFQRLSQYVJVNY-UHFFFAOYSA-N
• XLogP: 5.63
• TPSA: 78.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	470.64
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9-(4-butoxy-3-ethoxyphenyl)-2-ethylsulfanyl-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one?

The IUPAC name of 9-(4-butoxy-3-ethoxyphenyl)-2-ethylsulfanyl-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one (CID 135696152) is 9-(4-butoxy-3-ethoxyphenyl)-2-ethylsulfanyl-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one.

What is the SMILES notation for 9-(4-butoxy-3-ethoxyphenyl)-2-ethylsulfanyl-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one?

The canonical SMILES for 9-(4-butoxy-3-ethoxyphenyl)-2-ethylsulfanyl-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one is CCCCOc1ccc(C2C3=C(CC(C)(C)CC3=O)Nc3nc(SCC)nn32)cc1OCC.

What is the InChIKey of 9-(4-butoxy-3-ethoxyphenyl)-2-ethylsulfanyl-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one?

The InChIKey is SPFQRLSQYVJVNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N4O3S/c1-6-9-12-32-19-11-10-16(13-20(19)31-7-2)22-21-17(14-25(4,5)15-18(21)30)26-23-27-24(33-8-3)28-29(22)23/h10-11,13,22H,6-9,12,14-15H2,1-5H3,(H,26,27,28).

What are the key properties of 9-(4-butoxy-3-ethoxyphenyl)-2-ethylsulfanyl-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one?

9-(4-butoxy-3-ethoxyphenyl)-2-ethylsulfanyl-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one has a molecular weight of 470.64 g/mol, XLogP of 5.63, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 9-(4-butoxy-3-ethoxyphenyl)-2-ethylsulfanyl-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one is sourced from PubChem (CID 135696152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).