1-[3-butylsulfanyl-6-(furan-2-yl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]butan-1-one

C22H24N4O3S — CID 45037737

About 1-[3-butylsulfanyl-6-(furan-2-yl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]butan-1-one

1-[3-butylsulfanyl-6-(furan-2-yl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]butan-1-one (PubChem CID 45037737) has the molecular formula C22H24N4O3S and a molecular weight of 424.53 g/mol. Its IUPAC name is 1-[3-butylsulfanyl-6-(furan-2-yl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]butan-1-one.

Molecular Properties

• Compound Name: 1-[3-butylsulfanyl-6-(furan-2-yl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]butan-1-one
• PubChem CID: 45037737
• Molecular Formula: C22H24N4O3S
• Molecular Weight: 424.53 g/mol
• Exact Mass: 424.16
• IUPAC Name: 1-[3-butylsulfanyl-6-(furan-2-yl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]butan-1-one
• SMILES: CCCCSc1nnc2c(n1)OC(c1ccco1)N(C(=O)CCC)c1ccccc1-2
• InChI: InChI=1S/C22H24N4O3S/c1-3-5-14-30-22-23-20-19(24-25-22)15-10-6-7-11-16(15)26(18(27)9-4-2)21(29-20)17-12-8-13-28-17/h6-8,10-13,21H,3-5,9,14H2,1-2H3
• InChIKey: ILTJNACYTKLQOS-UHFFFAOYSA-N
• XLogP: 5.25
• TPSA: 81.35 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	424.53
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	0
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 1-[3-butylsulfanyl-6-(furan-2-yl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]butan-1-one?

The IUPAC name of 1-[3-butylsulfanyl-6-(furan-2-yl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]butan-1-one (CID 45037737) is 1-[3-butylsulfanyl-6-(furan-2-yl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]butan-1-one.

What is the SMILES notation for 1-[3-butylsulfanyl-6-(furan-2-yl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]butan-1-one?

The canonical SMILES for 1-[3-butylsulfanyl-6-(furan-2-yl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]butan-1-one is CCCCSc1nnc2c(n1)OC(c1ccco1)N(C(=O)CCC)c1ccccc1-2.

What is the InChIKey of 1-[3-butylsulfanyl-6-(furan-2-yl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]butan-1-one?

The InChIKey is ILTJNACYTKLQOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O3S/c1-3-5-14-30-22-23-20-19(24-25-22)15-10-6-7-11-16(15)26(18(27)9-4-2)21(29-20)17-12-8-13-28-17/h6-8,10-13,21H,3-5,9,14H2,1-2H3.

What are the key properties of 1-[3-butylsulfanyl-6-(furan-2-yl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]butan-1-one?

1-[3-butylsulfanyl-6-(furan-2-yl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]butan-1-one has a molecular weight of 424.53 g/mol, XLogP of 5.25, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-butylsulfanyl-6-(furan-2-yl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]butan-1-one is sourced from PubChem (CID 45037737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).