2-butylsulfanyl-9-[4-(3-methylbutoxy)phenyl]-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one

C24H32N4O2S — CID 135693944

About 2-butylsulfanyl-9-[4-(3-methylbutoxy)phenyl]-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one

2-butylsulfanyl-9-[4-(3-methylbutoxy)phenyl]-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one (PubChem CID 135693944) has the molecular formula C24H32N4O2S and a molecular weight of 440.61 g/mol. Its IUPAC name is 2-butylsulfanyl-9-[4-(3-methylbutoxy)phenyl]-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one.

Molecular Properties

• Compound Name: 2-butylsulfanyl-9-[4-(3-methylbutoxy)phenyl]-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
• PubChem CID: 135693944
• Molecular Formula: C24H32N4O2S
• Molecular Weight: 440.61 g/mol
• Exact Mass: 440.22
• IUPAC Name: 2-butylsulfanyl-9-[4-(3-methylbutoxy)phenyl]-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
• SMILES: CCCCSc1nc2n(n1)C(c1ccc(OCCC(C)C)cc1)C1=C(CCCC1=O)N2
• InChI: InChI=1S/C24H32N4O2S/c1-4-5-15-31-24-26-23-25-19-7-6-8-20(29)21(19)22(28(23)27-24)17-9-11-18(12-10-17)30-14-13-16(2)3/h9-12,16,22H,4-8,13-15H2,1-3H3,(H,25,26,27)
• InChIKey: DNVIAPABXVTEFJ-UHFFFAOYSA-N
• XLogP: 5.62
• TPSA: 69.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	440.61
LogP ≤ 5	5.62
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 2-butylsulfanyl-9-[4-(3-methylbutoxy)phenyl]-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?

The IUPAC name of 2-butylsulfanyl-9-[4-(3-methylbutoxy)phenyl]-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one (CID 135693944) is 2-butylsulfanyl-9-[4-(3-methylbutoxy)phenyl]-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one.

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

The canonical SMILES for 2-butylsulfanyl-9-[4-(3-methylbutoxy)phenyl]-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one is CCCCSc1nc2n(n1)C(c1ccc(OCCC(C)C)cc1)C1=C(CCCC1=O)N2.

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

The InChIKey is DNVIAPABXVTEFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N4O2S/c1-4-5-15-31-24-26-23-25-19-7-6-8-20(29)21(19)22(28(23)27-24)17-9-11-18(12-10-17)30-14-13-16(2)3/h9-12,16,22H,4-8,13-15H2,1-3H3,(H,25,26,27).

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

2-butylsulfanyl-9-[4-(3-methylbutoxy)phenyl]-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one has a molecular weight of 440.61 g/mol, XLogP of 5.62, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-butylsulfanyl-9-[4-(3-methylbutoxy)phenyl]-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one is sourced from PubChem (CID 135693944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).