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

C27H38N4O3S — CID 135694005

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

9-(4-butoxy-3-ethoxyphenyl)-2-butylsulfanyl-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one (PubChem CID 135694005) has the molecular formula C27H38N4O3S and a molecular weight of 498.69 g/mol. Its IUPAC name is 9-(4-butoxy-3-ethoxyphenyl)-2-butylsulfanyl-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-butylsulfanyl-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
• PubChem CID: 135694005
• Molecular Formula: C27H38N4O3S
• Molecular Weight: 498.69 g/mol
• Exact Mass: 498.27
• IUPAC Name: 9-(4-butoxy-3-ethoxyphenyl)-2-butylsulfanyl-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(SCCCC)nn32)cc1OCC
• InChI: InChI=1S/C27H38N4O3S/c1-6-9-13-34-21-12-11-18(15-22(21)33-8-3)24-23-19(16-27(4,5)17-20(23)32)28-25-29-26(30-31(24)25)35-14-10-7-2/h11-12,15,24H,6-10,13-14,16-17H2,1-5H3,(H,28,29,30)
• InChIKey: KNMYOUFQJSDYOS-UHFFFAOYSA-N
• XLogP: 6.41
• TPSA: 78.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.69
LogP ≤ 5	6.41
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-butylsulfanyl-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-butylsulfanyl-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one (CID 135694005) is 9-(4-butoxy-3-ethoxyphenyl)-2-butylsulfanyl-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-butylsulfanyl-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-butylsulfanyl-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(SCCCC)nn32)cc1OCC.

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

The InChIKey is KNMYOUFQJSDYOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38N4O3S/c1-6-9-13-34-21-12-11-18(15-22(21)33-8-3)24-23-19(16-27(4,5)17-20(23)32)28-25-29-26(30-31(24)25)35-14-10-7-2/h11-12,15,24H,6-10,13-14,16-17H2,1-5H3,(H,28,29,30).

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

9-(4-butoxy-3-ethoxyphenyl)-2-butylsulfanyl-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one has a molecular weight of 498.69 g/mol, XLogP of 6.41, 11 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-butylsulfanyl-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one is sourced from PubChem (CID 135694005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).