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

C17H19BrN4O2S — CID 135693933

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

9-(5-bromofuran-2-yl)-2-butylsulfanyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one (PubChem CID 135693933) has the molecular formula C17H19BrN4O2S and a molecular weight of 423.34 g/mol. Its IUPAC name is 9-(5-bromofuran-2-yl)-2-butylsulfanyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one.

Molecular Properties

• Compound Name: 9-(5-bromofuran-2-yl)-2-butylsulfanyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
• PubChem CID: 135693933
• Molecular Formula: C17H19BrN4O2S
• Molecular Weight: 423.34 g/mol
• Exact Mass: 422.04
• IUPAC Name: 9-(5-bromofuran-2-yl)-2-butylsulfanyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
• SMILES: CCCCSc1nc2n(n1)C(c1ccc(Br)o1)C1=C(CCCC1=O)N2
• InChI: InChI=1S/C17H19BrN4O2S/c1-2-3-9-25-17-20-16-19-10-5-4-6-11(23)14(10)15(22(16)21-17)12-7-8-13(18)24-12/h7-8,15H,2-6,9H2,1H3,(H,19,20,21)
• InChIKey: BFUXNXZOXHQETG-UHFFFAOYSA-N
• XLogP: 4.55
• TPSA: 72.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	423.34
LogP ≤ 5	4.55
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-(5-bromofuran-2-yl)-2-butylsulfanyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?

The IUPAC name of 9-(5-bromofuran-2-yl)-2-butylsulfanyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one (CID 135693933) is 9-(5-bromofuran-2-yl)-2-butylsulfanyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one.

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

The canonical SMILES for 9-(5-bromofuran-2-yl)-2-butylsulfanyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one is CCCCSc1nc2n(n1)C(c1ccc(Br)o1)C1=C(CCCC1=O)N2.

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

The InChIKey is BFUXNXZOXHQETG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BrN4O2S/c1-2-3-9-25-17-20-16-19-10-5-4-6-11(23)14(10)15(22(16)21-17)12-7-8-13(18)24-12/h7-8,15H,2-6,9H2,1H3,(H,19,20,21).

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

9-(5-bromofuran-2-yl)-2-butylsulfanyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one has a molecular weight of 423.34 g/mol, XLogP of 4.55, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 9-(5-bromofuran-2-yl)-2-butylsulfanyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one is sourced from PubChem (CID 135693933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).