1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(4-ethylpiperazin-1-yl)methyl]-N-[(E)-1-(5-nitrofuran-2-yl)ethylideneamino]triazole-4-carboxamide;hydrochloride

C18H24ClN11O5 — CID 171669365

About 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(4-ethylpiperazin-1-yl)methyl]-N-[(E)-1-(5-nitrofuran-2-yl)ethylideneamino]triazole-4-carboxamide;hydrochloride

1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(4-ethylpiperazin-1-yl)methyl]-N-[(E)-1-(5-nitrofuran-2-yl)ethylideneamino]triazole-4-carboxamide;hydrochloride (PubChem CID 171669365) has the molecular formula C18H24ClN11O5 and a molecular weight of 509.92 g/mol. Its IUPAC name is 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(4-ethylpiperazin-1-yl)methyl]-N-[(E)-1-(5-nitrofuran-2-yl)ethylideneamino]triazole-4-carboxamide;hydrochloride.

Molecular Properties

• Compound Name: 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(4-ethylpiperazin-1-yl)methyl]-N-[(E)-1-(5-nitrofuran-2-yl)ethylideneamino]triazole-4-carboxamide;hydrochloride
• PubChem CID: 171669365
• Molecular Formula: C18H24ClN11O5
• Molecular Weight: 509.92 g/mol
• Exact Mass: 509.17
• IUPAC Name: 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(4-ethylpiperazin-1-yl)methyl]-N-[(E)-1-(5-nitrofuran-2-yl)ethylideneamino]triazole-4-carboxamide;hydrochloride
• SMILES: CCN1CCN(Cc2c(C(=O)N/N=C(\C)c3ccc([N+](=O)[O-])o3)nnn2-c2nonc2N)CC1.Cl
• InChI: InChI=1S/C18H23N11O5.ClH/c1-3-26-6-8-27(9-7-26)10-12-15(21-25-28(12)17-16(19)23-34-24-17)18(30)22-20-11(2)13-4-5-14(33-13)29(31)32;/h4-5H,3,6-10H2,1-2H3,(H2,19,23)(H,22,30);1H/b20-11+
• InChIKey: AKFRCEPZYLJRAL-DOELHFPHSA-N
• XLogP: 0.45
• TPSA: 199.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.92
LogP ≤ 5	0.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

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'}

Frequently Asked Questions

What is the IUPAC name of 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(4-ethylpiperazin-1-yl)methyl]-N-[(E)-1-(5-nitrofuran-2-yl)ethylideneamino]triazole-4-carboxamide;hydrochloride?

The IUPAC name of 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(4-ethylpiperazin-1-yl)methyl]-N-[(E)-1-(5-nitrofuran-2-yl)ethylideneamino]triazole-4-carboxamide;hydrochloride (CID 171669365) is 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(4-ethylpiperazin-1-yl)methyl]-N-[(E)-1-(5-nitrofuran-2-yl)ethylideneamino]triazole-4-carboxamide;hydrochloride.

What is the SMILES notation for 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(4-ethylpiperazin-1-yl)methyl]-N-[(E)-1-(5-nitrofuran-2-yl)ethylideneamino]triazole-4-carboxamide;hydrochloride?

The canonical SMILES for 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(4-ethylpiperazin-1-yl)methyl]-N-[(E)-1-(5-nitrofuran-2-yl)ethylideneamino]triazole-4-carboxamide;hydrochloride is CCN1CCN(Cc2c(C(=O)N/N=C(\C)c3ccc([N+](=O)[O-])o3)nnn2-c2nonc2N)CC1.Cl.

What is the InChIKey of 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(4-ethylpiperazin-1-yl)methyl]-N-[(E)-1-(5-nitrofuran-2-yl)ethylideneamino]triazole-4-carboxamide;hydrochloride?

The InChIKey is AKFRCEPZYLJRAL-DOELHFPHSA-N. The full InChI is InChI=1S/C18H23N11O5.ClH/c1-3-26-6-8-27(9-7-26)10-12-15(21-25-28(12)17-16(19)23-34-24-17)18(30)22-20-11(2)13-4-5-14(33-13)29(31)32;/h4-5H,3,6-10H2,1-2H3,(H2,19,23)(H,22,30);1H/b20-11+;.

What are the key properties of 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(4-ethylpiperazin-1-yl)methyl]-N-[(E)-1-(5-nitrofuran-2-yl)ethylideneamino]triazole-4-carboxamide;hydrochloride?

1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(4-ethylpiperazin-1-yl)methyl]-N-[(E)-1-(5-nitrofuran-2-yl)ethylideneamino]triazole-4-carboxamide;hydrochloride has a molecular weight of 509.92 g/mol, XLogP of 0.45, 8 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(4-ethylpiperazin-1-yl)methyl]-N-[(E)-1-(5-nitrofuran-2-yl)ethylideneamino]triazole-4-carboxamide;hydrochloride is sourced from PubChem (CID 171669365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).