2-ethoxy-6-nitro-4-(3-pentylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl)phenol

C23H25N5O5S — CID 6418386

About 2-ethoxy-6-nitro-4-(3-pentylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl)phenol

2-ethoxy-6-nitro-4-(3-pentylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl)phenol (PubChem CID 6418386) has the molecular formula C23H25N5O5S and a molecular weight of 483.55 g/mol. Its IUPAC name is 2-ethoxy-6-nitro-4-(3-pentylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl)phenol.

Molecular Properties

• Compound Name: 2-ethoxy-6-nitro-4-(3-pentylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl)phenol
• PubChem CID: 6418386
• Molecular Formula: C23H25N5O5S
• Molecular Weight: 483.55 g/mol
• Exact Mass: 483.16
• IUPAC Name: 2-ethoxy-6-nitro-4-(3-pentylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl)phenol
• SMILES: CCCCCSc1nnc2c(n1)OC(c1cc(OCC)c(O)c([N+](=O)[O-])c1)Nc1ccccc1-2
• InChI: InChI=1S/C23H25N5O5S/c1-3-5-8-11-34-23-25-22-19(26-27-23)15-9-6-7-10-16(15)24-21(33-22)14-12-17(28(30)31)20(29)18(13-14)32-4-2/h6-7,9-10,12-13,21,24,29H,3-5,8,11H2,1-2H3
• InChIKey: HZOSWSLKGRRSTL-UHFFFAOYSA-N
• XLogP: 5.34
• TPSA: 132.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	483.55
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-6-nitro-4-(3-pentylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl)phenol?

The IUPAC name of 2-ethoxy-6-nitro-4-(3-pentylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl)phenol (CID 6418386) is 2-ethoxy-6-nitro-4-(3-pentylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl)phenol.

What is the SMILES notation for 2-ethoxy-6-nitro-4-(3-pentylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl)phenol?

The canonical SMILES for 2-ethoxy-6-nitro-4-(3-pentylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl)phenol is CCCCCSc1nnc2c(n1)OC(c1cc(OCC)c(O)c([N+](=O)[O-])c1)Nc1ccccc1-2.

What is the InChIKey of 2-ethoxy-6-nitro-4-(3-pentylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl)phenol?

The InChIKey is HZOSWSLKGRRSTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O5S/c1-3-5-8-11-34-23-25-22-19(26-27-23)15-9-6-7-10-16(15)24-21(33-22)14-12-17(28(30)31)20(29)18(13-14)32-4-2/h6-7,9-10,12-13,21,24,29H,3-5,8,11H2,1-2H3.

What are the key properties of 2-ethoxy-6-nitro-4-(3-pentylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl)phenol?

2-ethoxy-6-nitro-4-(3-pentylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl)phenol has a molecular weight of 483.55 g/mol, XLogP of 5.34, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-ethoxy-6-nitro-4-(3-pentylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl)phenol is sourced from PubChem (CID 6418386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).