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

C26H30N4O3S — CID 6412785

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

1-[3-pentylsulfanyl-6-(2-propoxyphenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone (PubChem CID 6412785) has the molecular formula C26H30N4O3S and a molecular weight of 478.62 g/mol. Its IUPAC name is 1-[3-pentylsulfanyl-6-(2-propoxyphenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone.

Molecular Properties

• Compound Name: 1-[3-pentylsulfanyl-6-(2-propoxyphenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
• PubChem CID: 6412785
• Molecular Formula: C26H30N4O3S
• Molecular Weight: 478.62 g/mol
• Exact Mass: 478.20
• IUPAC Name: 1-[3-pentylsulfanyl-6-(2-propoxyphenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
• SMILES: CCCCCSc1nnc2c(n1)OC(c1ccccc1OCCC)N(C(C)=O)c1ccccc1-2
• InChI: InChI=1S/C26H30N4O3S/c1-4-6-11-17-34-26-27-24-23(28-29-26)19-12-7-9-14-21(19)30(18(3)31)25(33-24)20-13-8-10-15-22(20)32-16-5-2/h7-10,12-15,25H,4-6,11,16-17H2,1-3H3
• InChIKey: ZJVWXJJTVHQEEP-UHFFFAOYSA-N
• XLogP: 6.05
• TPSA: 77.44 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	478.62
LogP ≤ 5	6.05
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-pentylsulfanyl-6-(2-propoxyphenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone?

The IUPAC name of 1-[3-pentylsulfanyl-6-(2-propoxyphenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone (CID 6412785) is 1-[3-pentylsulfanyl-6-(2-propoxyphenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone.

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

The canonical SMILES for 1-[3-pentylsulfanyl-6-(2-propoxyphenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone is CCCCCSc1nnc2c(n1)OC(c1ccccc1OCCC)N(C(C)=O)c1ccccc1-2.

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

The InChIKey is ZJVWXJJTVHQEEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N4O3S/c1-4-6-11-17-34-26-27-24-23(28-29-26)19-12-7-9-14-21(19)30(18(3)31)25(33-24)20-13-8-10-15-22(20)32-16-5-2/h7-10,12-15,25H,4-6,11,16-17H2,1-3H3.

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

1-[3-pentylsulfanyl-6-(2-propoxyphenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone has a molecular weight of 478.62 g/mol, XLogP of 6.05, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-pentylsulfanyl-6-(2-propoxyphenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone is sourced from PubChem (CID 6412785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).