2,4,6-tribromo-3-(3-butylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl)phenol

C20H17Br3N4O2S — CID 6410159

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

2,4,6-tribromo-3-(3-butylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl)phenol (PubChem CID 6410159) has the molecular formula C20H17Br3N4O2S and a molecular weight of 617.16 g/mol. Its IUPAC name is 2,4,6-tribromo-3-(3-butylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl)phenol.

Molecular Properties

• Compound Name: 2,4,6-tribromo-3-(3-butylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl)phenol
• PubChem CID: 6410159
• Molecular Formula: C20H17Br3N4O2S
• Molecular Weight: 617.16 g/mol
• Exact Mass: 613.86
• IUPAC Name: 2,4,6-tribromo-3-(3-butylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl)phenol
• SMILES: CCCCSc1nnc2c(n1)OC(c1c(Br)cc(Br)c(O)c1Br)Nc1ccccc1-2
• InChI: InChI=1S/C20H17Br3N4O2S/c1-2-3-8-30-20-25-19-16(26-27-20)10-6-4-5-7-13(10)24-18(29-19)14-11(21)9-12(22)17(28)15(14)23/h4-7,9,18,24,28H,2-3,8H2,1H3
• InChIKey: QYJAHFXGEUELAC-UHFFFAOYSA-N
• XLogP: 6.93
• TPSA: 80.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	617.16
LogP ≤ 5	6.93
H-Bond Donors ≤ 5	2
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 2,4,6-tribromo-3-(3-butylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl)phenol?

The IUPAC name of 2,4,6-tribromo-3-(3-butylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl)phenol (CID 6410159) is 2,4,6-tribromo-3-(3-butylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl)phenol.

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

The canonical SMILES for 2,4,6-tribromo-3-(3-butylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl)phenol is CCCCSc1nnc2c(n1)OC(c1c(Br)cc(Br)c(O)c1Br)Nc1ccccc1-2.

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

The InChIKey is QYJAHFXGEUELAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17Br3N4O2S/c1-2-3-8-30-20-25-19-16(26-27-20)10-6-4-5-7-13(10)24-18(29-19)14-11(21)9-12(22)17(28)15(14)23/h4-7,9,18,24,28H,2-3,8H2,1H3.

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

2,4,6-tribromo-3-(3-butylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl)phenol has a molecular weight of 617.16 g/mol, XLogP of 6.93, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2,4,6-tribromo-3-(3-butylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl)phenol is sourced from PubChem (CID 6410159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).