1-[3-hexylsulfanyl-6-(4-methylsulfanylphenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone

C25H28N4O2S2 — CID 6415587

About 1-[3-hexylsulfanyl-6-(4-methylsulfanylphenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone

1-[3-hexylsulfanyl-6-(4-methylsulfanylphenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone (PubChem CID 6415587) has the molecular formula C25H28N4O2S2 and a molecular weight of 480.66 g/mol. Its IUPAC name is 1-[3-hexylsulfanyl-6-(4-methylsulfanylphenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone.

Molecular Properties

• Compound Name: 1-[3-hexylsulfanyl-6-(4-methylsulfanylphenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
• PubChem CID: 6415587
• Molecular Formula: C25H28N4O2S2
• Molecular Weight: 480.66 g/mol
• Exact Mass: 480.17
• IUPAC Name: 1-[3-hexylsulfanyl-6-(4-methylsulfanylphenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
• SMILES: CCCCCCSc1nnc2c(n1)OC(c1ccc(SC)cc1)N(C(C)=O)c1ccccc1-2
• InChI: InChI=1S/C25H28N4O2S2/c1-4-5-6-9-16-33-25-26-23-22(27-28-25)20-10-7-8-11-21(20)29(17(2)30)24(31-23)18-12-14-19(32-3)15-13-18/h7-8,10-15,24H,4-6,9,16H2,1-3H3
• InChIKey: AQHGMKIAPMXTKX-UHFFFAOYSA-N
• XLogP: 6.38
• TPSA: 68.21 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	480.66
LogP ≤ 5	6.38
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-hexylsulfanyl-6-(4-methylsulfanylphenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone?

The IUPAC name of 1-[3-hexylsulfanyl-6-(4-methylsulfanylphenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone (CID 6415587) is 1-[3-hexylsulfanyl-6-(4-methylsulfanylphenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone.

What is the SMILES notation for 1-[3-hexylsulfanyl-6-(4-methylsulfanylphenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone?

The canonical SMILES for 1-[3-hexylsulfanyl-6-(4-methylsulfanylphenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone is CCCCCCSc1nnc2c(n1)OC(c1ccc(SC)cc1)N(C(C)=O)c1ccccc1-2.

What is the InChIKey of 1-[3-hexylsulfanyl-6-(4-methylsulfanylphenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone?

The InChIKey is AQHGMKIAPMXTKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O2S2/c1-4-5-6-9-16-33-25-26-23-22(27-28-25)20-10-7-8-11-21(20)29(17(2)30)24(31-23)18-12-14-19(32-3)15-13-18/h7-8,10-15,24H,4-6,9,16H2,1-3H3.

What are the key properties of 1-[3-hexylsulfanyl-6-(4-methylsulfanylphenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone?

1-[3-hexylsulfanyl-6-(4-methylsulfanylphenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone has a molecular weight of 480.66 g/mol, XLogP of 6.38, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-hexylsulfanyl-6-(4-methylsulfanylphenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone is sourced from PubChem (CID 6415587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).