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

C23H19N5O4S — CID 2859518

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

6-[5-(3-nitrophenyl)furan-2-yl]-3-propylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine (PubChem CID 2859518) has the molecular formula C23H19N5O4S and a molecular weight of 461.50 g/mol. Its IUPAC name is 6-[5-(3-nitrophenyl)furan-2-yl]-3-propylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine.

Molecular Properties

• Compound Name: 6-[5-(3-nitrophenyl)furan-2-yl]-3-propylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
• PubChem CID: 2859518
• Molecular Formula: C23H19N5O4S
• Molecular Weight: 461.50 g/mol
• Exact Mass: 461.12
• IUPAC Name: 6-[5-(3-nitrophenyl)furan-2-yl]-3-propylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
• SMILES: CCCSc1nnc2c(n1)OC(c1ccc(-c3cccc([N+](=O)[O-])c3)o1)Nc1ccccc1-2
• InChI: InChI=1S/C23H19N5O4S/c1-2-12-33-23-25-22-20(26-27-23)16-8-3-4-9-17(16)24-21(32-22)19-11-10-18(31-19)14-6-5-7-15(13-14)28(29)30/h3-11,13,21,24H,2,12H2,1H3
• InChIKey: IEDPQDFKWVHHOL-UHFFFAOYSA-N
• XLogP: 5.71
• TPSA: 116.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	461.50
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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 6-[5-(3-nitrophenyl)furan-2-yl]-3-propylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?

The IUPAC name of 6-[5-(3-nitrophenyl)furan-2-yl]-3-propylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine (CID 2859518) is 6-[5-(3-nitrophenyl)furan-2-yl]-3-propylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine.

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

The canonical SMILES for 6-[5-(3-nitrophenyl)furan-2-yl]-3-propylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine is CCCSc1nnc2c(n1)OC(c1ccc(-c3cccc([N+](=O)[O-])c3)o1)Nc1ccccc1-2.

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

The InChIKey is IEDPQDFKWVHHOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N5O4S/c1-2-12-33-23-25-22-20(26-27-23)16-8-3-4-9-17(16)24-21(32-22)19-11-10-18(31-19)14-6-5-7-15(13-14)28(29)30/h3-11,13,21,24H,2,12H2,1H3.

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

6-[5-(3-nitrophenyl)furan-2-yl]-3-propylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine has a molecular weight of 461.50 g/mol, XLogP of 5.71, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[5-(3-nitrophenyl)furan-2-yl]-3-propylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine is sourced from PubChem (CID 2859518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).