5-ethyl-4-[(E)-[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylideneamino]-2-[(4-methylpiperazin-1-yl)methyl]-1,2,4-triazole-3-thione

C22H27N7O4S — CID 10874569

About 5-ethyl-4-[(E)-[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylideneamino]-2-[(4-methylpiperazin-1-yl)methyl]-1,2,4-triazole-3-thione

5-ethyl-4-[(E)-[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylideneamino]-2-[(4-methylpiperazin-1-yl)methyl]-1,2,4-triazole-3-thione (PubChem CID 10874569) has the molecular formula C22H27N7O4S and a molecular weight of 485.57 g/mol. Its IUPAC name is 5-ethyl-4-[(E)-[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylideneamino]-2-[(4-methylpiperazin-1-yl)methyl]-1,2,4-triazole-3-thione.

Molecular Properties

• Compound Name: 5-ethyl-4-[(E)-[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylideneamino]-2-[(4-methylpiperazin-1-yl)methyl]-1,2,4-triazole-3-thione
• PubChem CID: 10874569
• Molecular Formula: C22H27N7O4S
• Molecular Weight: 485.57 g/mol
• Exact Mass: 485.18
• IUPAC Name: 5-ethyl-4-[(E)-[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylideneamino]-2-[(4-methylpiperazin-1-yl)methyl]-1,2,4-triazole-3-thione
• SMILES: CCc1nn(CN2CCN(C)CC2)c(=S)n1/N=C/c1ccc(-c2ccc(OC)cc2[N+](=O)[O-])o1
• InChI: InChI=1S/C22H27N7O4S/c1-4-21-24-27(15-26-11-9-25(2)10-12-26)22(34)28(21)23-14-17-6-8-20(33-17)18-7-5-16(32-3)13-19(18)29(30)31/h5-8,13-14H,4,9-12,15H2,1-3H3/b23-14+
• InChIKey: XSKJJJOGJXXHTM-OEAKJJBVSA-N
• XLogP: 3.24
• TPSA: 107.10 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	485.57
LogP ≤ 5	3.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-ethyl-4-[(E)-[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylideneamino]-2-[(4-methylpiperazin-1-yl)methyl]-1,2,4-triazole-3-thione?

The IUPAC name of 5-ethyl-4-[(E)-[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylideneamino]-2-[(4-methylpiperazin-1-yl)methyl]-1,2,4-triazole-3-thione (CID 10874569) is 5-ethyl-4-[(E)-[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylideneamino]-2-[(4-methylpiperazin-1-yl)methyl]-1,2,4-triazole-3-thione.

What is the SMILES notation for 5-ethyl-4-[(E)-[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylideneamino]-2-[(4-methylpiperazin-1-yl)methyl]-1,2,4-triazole-3-thione?

The canonical SMILES for 5-ethyl-4-[(E)-[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylideneamino]-2-[(4-methylpiperazin-1-yl)methyl]-1,2,4-triazole-3-thione is CCc1nn(CN2CCN(C)CC2)c(=S)n1/N=C/c1ccc(-c2ccc(OC)cc2[N+](=O)[O-])o1.

What is the InChIKey of 5-ethyl-4-[(E)-[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylideneamino]-2-[(4-methylpiperazin-1-yl)methyl]-1,2,4-triazole-3-thione?

The InChIKey is XSKJJJOGJXXHTM-OEAKJJBVSA-N. The full InChI is InChI=1S/C22H27N7O4S/c1-4-21-24-27(15-26-11-9-25(2)10-12-26)22(34)28(21)23-14-17-6-8-20(33-17)18-7-5-16(32-3)13-19(18)29(30)31/h5-8,13-14H,4,9-12,15H2,1-3H3/b23-14+.

What are the key properties of 5-ethyl-4-[(E)-[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylideneamino]-2-[(4-methylpiperazin-1-yl)methyl]-1,2,4-triazole-3-thione?

5-ethyl-4-[(E)-[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylideneamino]-2-[(4-methylpiperazin-1-yl)methyl]-1,2,4-triazole-3-thione has a molecular weight of 485.57 g/mol, XLogP of 3.24, 8 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 5-ethyl-4-[(E)-[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylideneamino]-2-[(4-methylpiperazin-1-yl)methyl]-1,2,4-triazole-3-thione is sourced from PubChem (CID 10874569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).