1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(3-fluorophenyl)methylideneamino]-5-[(4-nitrophenyl)methyl]triazole-4-carboxamide

C19H14FN9O4 — CID 46495264

About 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(3-fluorophenyl)methylideneamino]-5-[(4-nitrophenyl)methyl]triazole-4-carboxamide

1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(3-fluorophenyl)methylideneamino]-5-[(4-nitrophenyl)methyl]triazole-4-carboxamide (PubChem CID 46495264) has the molecular formula C19H14FN9O4 and a molecular weight of 451.38 g/mol. Its IUPAC name is 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(3-fluorophenyl)methylideneamino]-5-[(4-nitrophenyl)methyl]triazole-4-carboxamide.

Molecular Properties

• Compound Name: 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(3-fluorophenyl)methylideneamino]-5-[(4-nitrophenyl)methyl]triazole-4-carboxamide
• PubChem CID: 46495264
• Molecular Formula: C19H14FN9O4
• Molecular Weight: 451.38 g/mol
• Exact Mass: 451.12
• IUPAC Name: 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(3-fluorophenyl)methylideneamino]-5-[(4-nitrophenyl)methyl]triazole-4-carboxamide
• SMILES: Nc1nonc1-n1nnc(C(=O)N/N=C/c2cccc(F)c2)c1Cc1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/C19H14FN9O4/c20-13-3-1-2-12(8-13)10-22-24-19(30)16-15(9-11-4-6-14(7-5-11)29(31)32)28(27-23-16)18-17(21)25-33-26-18/h1-8,10H,9H2,(H2,21,25)(H,24,30)/b22-10+
• InChIKey: ZUNQHSAIFUZLBL-LSHDLFTRSA-N
• XLogP: 1.63
• TPSA: 180.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	451.38
LogP ≤ 5	1.63
H-Bond Donors ≤ 5	2
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'}

Frequently Asked Questions

What is the IUPAC name of 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(3-fluorophenyl)methylideneamino]-5-[(4-nitrophenyl)methyl]triazole-4-carboxamide?

The IUPAC name of 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(3-fluorophenyl)methylideneamino]-5-[(4-nitrophenyl)methyl]triazole-4-carboxamide (CID 46495264) is 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(3-fluorophenyl)methylideneamino]-5-[(4-nitrophenyl)methyl]triazole-4-carboxamide.

What is the SMILES notation for 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(3-fluorophenyl)methylideneamino]-5-[(4-nitrophenyl)methyl]triazole-4-carboxamide?

The canonical SMILES for 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(3-fluorophenyl)methylideneamino]-5-[(4-nitrophenyl)methyl]triazole-4-carboxamide is Nc1nonc1-n1nnc(C(=O)N/N=C/c2cccc(F)c2)c1Cc1ccc([N+](=O)[O-])cc1.

What is the InChIKey of 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(3-fluorophenyl)methylideneamino]-5-[(4-nitrophenyl)methyl]triazole-4-carboxamide?

The InChIKey is ZUNQHSAIFUZLBL-LSHDLFTRSA-N. The full InChI is InChI=1S/C19H14FN9O4/c20-13-3-1-2-12(8-13)10-22-24-19(30)16-15(9-11-4-6-14(7-5-11)29(31)32)28(27-23-16)18-17(21)25-33-26-18/h1-8,10H,9H2,(H2,21,25)(H,24,30)/b22-10+.

What are the key properties of 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(3-fluorophenyl)methylideneamino]-5-[(4-nitrophenyl)methyl]triazole-4-carboxamide?

1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(3-fluorophenyl)methylideneamino]-5-[(4-nitrophenyl)methyl]triazole-4-carboxamide has a molecular weight of 451.38 g/mol, XLogP of 1.63, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(3-fluorophenyl)methylideneamino]-5-[(4-nitrophenyl)methyl]triazole-4-carboxamide is sourced from PubChem (CID 46495264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).