10-bromo-6-(3-nitrophenyl)-3-propylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine

C19H16BrN5O3S — CID 2934614

About 10-bromo-6-(3-nitrophenyl)-3-propylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine

10-bromo-6-(3-nitrophenyl)-3-propylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine (PubChem CID 2934614) has the molecular formula C19H16BrN5O3S and a molecular weight of 474.34 g/mol. Its IUPAC name is 10-bromo-6-(3-nitrophenyl)-3-propylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine.

Molecular Properties

• Compound Name: 10-bromo-6-(3-nitrophenyl)-3-propylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
• PubChem CID: 2934614
• Molecular Formula: C19H16BrN5O3S
• Molecular Weight: 474.34 g/mol
• Exact Mass: 473.02
• IUPAC Name: 10-bromo-6-(3-nitrophenyl)-3-propylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
• SMILES: CCCSc1nnc2c(n1)OC(c1cccc([N+](=O)[O-])c1)Nc1ccc(Br)cc1-2
• InChI: InChI=1S/C19H16BrN5O3S/c1-2-8-29-19-22-18-16(23-24-19)14-10-12(20)6-7-15(14)21-17(28-18)11-4-3-5-13(9-11)25(26)27/h3-7,9-10,17,21H,2,8H2,1H3
• InChIKey: KAENXVMDHCEVJL-UHFFFAOYSA-N
• XLogP: 5.21
• TPSA: 103.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	474.34
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'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 10-bromo-6-(3-nitrophenyl)-3-propylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?

The IUPAC name of 10-bromo-6-(3-nitrophenyl)-3-propylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine (CID 2934614) is 10-bromo-6-(3-nitrophenyl)-3-propylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine.

What is the SMILES notation for 10-bromo-6-(3-nitrophenyl)-3-propylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?

The canonical SMILES for 10-bromo-6-(3-nitrophenyl)-3-propylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine is CCCSc1nnc2c(n1)OC(c1cccc([N+](=O)[O-])c1)Nc1ccc(Br)cc1-2.

What is the InChIKey of 10-bromo-6-(3-nitrophenyl)-3-propylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?

The InChIKey is KAENXVMDHCEVJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16BrN5O3S/c1-2-8-29-19-22-18-16(23-24-19)14-10-12(20)6-7-15(14)21-17(28-18)11-4-3-5-13(9-11)25(26)27/h3-7,9-10,17,21H,2,8H2,1H3.

What are the key properties of 10-bromo-6-(3-nitrophenyl)-3-propylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?

10-bromo-6-(3-nitrophenyl)-3-propylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine has a molecular weight of 474.34 g/mol, XLogP of 5.21, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 10-bromo-6-(3-nitrophenyl)-3-propylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine is sourced from PubChem (CID 2934614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).