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

C28H31ClN4O3S — CID 135664766

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

9-(4-butoxy-3-ethoxyphenyl)-2-[(2-chlorophenyl)methylsulfanyl]-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one (PubChem CID 135664766) has the molecular formula C28H31ClN4O3S and a molecular weight of 539.10 g/mol. Its IUPAC name is 9-(4-butoxy-3-ethoxyphenyl)-2-[(2-chlorophenyl)methylsulfanyl]-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one.

Molecular Properties

• Compound Name: 9-(4-butoxy-3-ethoxyphenyl)-2-[(2-chlorophenyl)methylsulfanyl]-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
• PubChem CID: 135664766
• Molecular Formula: C28H31ClN4O3S
• Molecular Weight: 539.10 g/mol
• Exact Mass: 538.18
• IUPAC Name: 9-(4-butoxy-3-ethoxyphenyl)-2-[(2-chlorophenyl)methylsulfanyl]-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
• SMILES: CCCCOc1ccc(C2C3=C(CCCC3=O)Nc3nc(SCc4ccccc4Cl)nn32)cc1OCC
• InChI: InChI=1S/C28H31ClN4O3S/c1-3-5-15-36-23-14-13-18(16-24(23)35-4-2)26-25-21(11-8-12-22(25)34)30-27-31-28(32-33(26)27)37-17-19-9-6-7-10-20(19)29/h6-7,9-10,13-14,16,26H,3-5,8,11-12,15,17H2,1-2H3,(H,30,31,32)
• InChIKey: CYBVJIJDTYPOID-UHFFFAOYSA-N
• XLogP: 6.82
• TPSA: 78.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.10
LogP ≤ 5	6.82
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-[(2-chlorophenyl)methylsulfanyl]-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?

The IUPAC name of 9-(4-butoxy-3-ethoxyphenyl)-2-[(2-chlorophenyl)methylsulfanyl]-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one (CID 135664766) is 9-(4-butoxy-3-ethoxyphenyl)-2-[(2-chlorophenyl)methylsulfanyl]-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one.

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

The canonical SMILES for 9-(4-butoxy-3-ethoxyphenyl)-2-[(2-chlorophenyl)methylsulfanyl]-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one is CCCCOc1ccc(C2C3=C(CCCC3=O)Nc3nc(SCc4ccccc4Cl)nn32)cc1OCC.

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

The InChIKey is CYBVJIJDTYPOID-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31ClN4O3S/c1-3-5-15-36-23-14-13-18(16-24(23)35-4-2)26-25-21(11-8-12-22(25)34)30-27-31-28(32-33(26)27)37-17-19-9-6-7-10-20(19)29/h6-7,9-10,13-14,16,26H,3-5,8,11-12,15,17H2,1-2H3,(H,30,31,32).

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

9-(4-butoxy-3-ethoxyphenyl)-2-[(2-chlorophenyl)methylsulfanyl]-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one has a molecular weight of 539.10 g/mol, XLogP of 6.82, 10 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-[(2-chlorophenyl)methylsulfanyl]-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one is sourced from PubChem (CID 135664766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).