N-[6-(4-bromophenyl)-3-propylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-9-yl]hydroxylamine;hydrochloride

C19H19BrClN5O2S — CID 162228492

About N-[6-(4-bromophenyl)-3-propylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-9-yl]hydroxylamine;hydrochloride

N-[6-(4-bromophenyl)-3-propylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-9-yl]hydroxylamine;hydrochloride (PubChem CID 162228492) has the molecular formula C19H19BrClN5O2S and a molecular weight of 496.82 g/mol. Its IUPAC name is N-[6-(4-bromophenyl)-3-propylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-9-yl]hydroxylamine;hydrochloride.

Molecular Properties

• Compound Name: N-[6-(4-bromophenyl)-3-propylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-9-yl]hydroxylamine;hydrochloride
• PubChem CID: 162228492
• Molecular Formula: C19H19BrClN5O2S
• Molecular Weight: 496.82 g/mol
• Exact Mass: 495.01
• IUPAC Name: N-[6-(4-bromophenyl)-3-propylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-9-yl]hydroxylamine;hydrochloride
• SMILES: CCCSc1nnc2c(n1)OC(c1ccc(Br)cc1)Nc1cc(NO)ccc1-2.Cl
• InChI: InChI=1S/C19H18BrN5O2S.ClH/c1-2-9-28-19-22-18-16(23-24-19)14-8-7-13(25-26)10-15(14)21-17(27-18)11-3-5-12(20)6-4-11;/h3-8,10,17,21,25-26H,2,9H2,1H3;1H
• InChIKey: VZFWISRDHCIUGK-UHFFFAOYSA-N
• XLogP: 5.53
• TPSA: 92.19 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.82
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[6-(4-bromophenyl)-3-propylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-9-yl]hydroxylamine;hydrochloride?

The IUPAC name of N-[6-(4-bromophenyl)-3-propylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-9-yl]hydroxylamine;hydrochloride (CID 162228492) is N-[6-(4-bromophenyl)-3-propylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-9-yl]hydroxylamine;hydrochloride.

What is the SMILES notation for N-[6-(4-bromophenyl)-3-propylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-9-yl]hydroxylamine;hydrochloride?

The canonical SMILES for N-[6-(4-bromophenyl)-3-propylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-9-yl]hydroxylamine;hydrochloride is CCCSc1nnc2c(n1)OC(c1ccc(Br)cc1)Nc1cc(NO)ccc1-2.Cl.

What is the InChIKey of N-[6-(4-bromophenyl)-3-propylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-9-yl]hydroxylamine;hydrochloride?

The InChIKey is VZFWISRDHCIUGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18BrN5O2S.ClH/c1-2-9-28-19-22-18-16(23-24-19)14-8-7-13(25-26)10-15(14)21-17(27-18)11-3-5-12(20)6-4-11;/h3-8,10,17,21,25-26H,2,9H2,1H3;1H.

What are the key properties of N-[6-(4-bromophenyl)-3-propylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-9-yl]hydroxylamine;hydrochloride?

N-[6-(4-bromophenyl)-3-propylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-9-yl]hydroxylamine;hydrochloride has a molecular weight of 496.82 g/mol, XLogP of 5.53, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-(4-bromophenyl)-3-propylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-9-yl]hydroxylamine;hydrochloride is sourced from PubChem (CID 162228492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).