1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(2-hydroxy-3,5-diiodophenyl)methylideneamino]-5-(4-nitrophenyl)triazole-4-carboxamide

C18H11I2N9O5 — CID 3456439

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

1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(2-hydroxy-3,5-diiodophenyl)methylideneamino]-5-(4-nitrophenyl)triazole-4-carboxamide (PubChem CID 3456439) has the molecular formula C18H11I2N9O5 and a molecular weight of 687.15 g/mol. Its IUPAC name is 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(2-hydroxy-3,5-diiodophenyl)methylideneamino]-5-(4-nitrophenyl)triazole-4-carboxamide.

Molecular Properties

• Compound Name: 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(2-hydroxy-3,5-diiodophenyl)methylideneamino]-5-(4-nitrophenyl)triazole-4-carboxamide
• PubChem CID: 3456439
• Molecular Formula: C18H11I2N9O5
• Molecular Weight: 687.15 g/mol
• Exact Mass: 686.90
• IUPAC Name: 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(2-hydroxy-3,5-diiodophenyl)methylideneamino]-5-(4-nitrophenyl)triazole-4-carboxamide
• SMILES: Nc1nonc1-n1nnc(C(=O)NN=Cc2cc(I)cc(I)c2O)c1-c1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/C18H11I2N9O5/c19-10-5-9(15(30)12(20)6-10)7-22-24-18(31)13-14(8-1-3-11(4-2-8)29(32)33)28(27-23-13)17-16(21)25-34-26-17/h1-7,30H,(H2,21,25)(H,24,31)
• InChIKey: ITAAEIURBDDCNF-UHFFFAOYSA-N
• XLogP: 2.49
• TPSA: 200.48 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	687.15
LogP ≤ 5	2.49
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', '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-[(2-hydroxy-3,5-diiodophenyl)methylideneamino]-5-(4-nitrophenyl)triazole-4-carboxamide?

The IUPAC name of 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(2-hydroxy-3,5-diiodophenyl)methylideneamino]-5-(4-nitrophenyl)triazole-4-carboxamide (CID 3456439) is 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(2-hydroxy-3,5-diiodophenyl)methylideneamino]-5-(4-nitrophenyl)triazole-4-carboxamide.

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

The canonical SMILES for 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(2-hydroxy-3,5-diiodophenyl)methylideneamino]-5-(4-nitrophenyl)triazole-4-carboxamide is Nc1nonc1-n1nnc(C(=O)NN=Cc2cc(I)cc(I)c2O)c1-c1ccc([N+](=O)[O-])cc1.

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

The InChIKey is ITAAEIURBDDCNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11I2N9O5/c19-10-5-9(15(30)12(20)6-10)7-22-24-18(31)13-14(8-1-3-11(4-2-8)29(32)33)28(27-23-13)17-16(21)25-34-26-17/h1-7,30H,(H2,21,25)(H,24,31).

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

1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(2-hydroxy-3,5-diiodophenyl)methylideneamino]-5-(4-nitrophenyl)triazole-4-carboxamide has a molecular weight of 687.15 g/mol, XLogP of 2.49, 6 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(2-hydroxy-3,5-diiodophenyl)methylideneamino]-5-(4-nitrophenyl)triazole-4-carboxamide is sourced from PubChem (CID 3456439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).