9-(4-butoxyphenyl)-2-propylsulfanyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one

C22H28N4O2S — CID 135807087

About 9-(4-butoxyphenyl)-2-propylsulfanyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one

9-(4-butoxyphenyl)-2-propylsulfanyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one (PubChem CID 135807087) has the molecular formula C22H28N4O2S and a molecular weight of 412.56 g/mol. Its IUPAC name is 9-(4-butoxyphenyl)-2-propylsulfanyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one.

Molecular Properties

• Compound Name: 9-(4-butoxyphenyl)-2-propylsulfanyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
• PubChem CID: 135807087
• Molecular Formula: C22H28N4O2S
• Molecular Weight: 412.56 g/mol
• Exact Mass: 412.19
• IUPAC Name: 9-(4-butoxyphenyl)-2-propylsulfanyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
• SMILES: CCCCOc1ccc(C2C3=C(CCCC3=O)Nc3nc(SCCC)nn32)cc1
• InChI: InChI=1S/C22H28N4O2S/c1-3-5-13-28-16-11-9-15(10-12-16)20-19-17(7-6-8-18(19)27)23-21-24-22(25-26(20)21)29-14-4-2/h9-12,20H,3-8,13-14H2,1-2H3,(H,23,24,25)
• InChIKey: PMNRMNVXKLCSSO-UHFFFAOYSA-N
• XLogP: 4.98
• TPSA: 69.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	412.56
LogP ≤ 5	4.98
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 9-(4-butoxyphenyl)-2-propylsulfanyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?

The IUPAC name of 9-(4-butoxyphenyl)-2-propylsulfanyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one (CID 135807087) is 9-(4-butoxyphenyl)-2-propylsulfanyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one.

What is the SMILES notation for 9-(4-butoxyphenyl)-2-propylsulfanyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?

The canonical SMILES for 9-(4-butoxyphenyl)-2-propylsulfanyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one is CCCCOc1ccc(C2C3=C(CCCC3=O)Nc3nc(SCCC)nn32)cc1.

What is the InChIKey of 9-(4-butoxyphenyl)-2-propylsulfanyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?

The InChIKey is PMNRMNVXKLCSSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O2S/c1-3-5-13-28-16-11-9-15(10-12-16)20-19-17(7-6-8-18(19)27)23-21-24-22(25-26(20)21)29-14-4-2/h9-12,20H,3-8,13-14H2,1-2H3,(H,23,24,25).

What are the key properties of 9-(4-butoxyphenyl)-2-propylsulfanyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?

9-(4-butoxyphenyl)-2-propylsulfanyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one has a molecular weight of 412.56 g/mol, XLogP of 4.98, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 9-(4-butoxyphenyl)-2-propylsulfanyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one is sourced from PubChem (CID 135807087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).