1-(4-amino-1,2,5-oxadiazol-3-yl)-N'-[(2-hydroxy-3,5-diiodophenyl)methyl]-5-(4-nitrophenyl)triazole-4-carbohydrazide

C18H13I2N9O5 — CID 172677352

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

1-(4-amino-1,2,5-oxadiazol-3-yl)-N'-[(2-hydroxy-3,5-diiodophenyl)methyl]-5-(4-nitrophenyl)triazole-4-carbohydrazide (PubChem CID 172677352) has the molecular formula C18H13I2N9O5 and a molecular weight of 689.17 g/mol. Its IUPAC name is 1-(4-amino-1,2,5-oxadiazol-3-yl)-N'-[(2-hydroxy-3,5-diiodophenyl)methyl]-5-(4-nitrophenyl)triazole-4-carbohydrazide.

Molecular Properties

• Compound Name: 1-(4-amino-1,2,5-oxadiazol-3-yl)-N'-[(2-hydroxy-3,5-diiodophenyl)methyl]-5-(4-nitrophenyl)triazole-4-carbohydrazide
• PubChem CID: 172677352
• Molecular Formula: C18H13I2N9O5
• Molecular Weight: 689.17 g/mol
• Exact Mass: 688.91
• IUPAC Name: 1-(4-amino-1,2,5-oxadiazol-3-yl)-N'-[(2-hydroxy-3,5-diiodophenyl)methyl]-5-(4-nitrophenyl)triazole-4-carbohydrazide
• SMILES: Nc1nonc1-n1nnc(C(=O)NNCc2cc(I)cc(I)c2O)c1-c1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/C18H13I2N9O5/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/h1-6,22,30H,7H2,(H2,21,25)(H,24,31)
• InChIKey: IOQYGBGUOCYHHR-UHFFFAOYSA-N
• XLogP: 2.16
• TPSA: 200.15 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	689.17
LogP ≤ 5	2.16
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', '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)methyl]-5-(4-nitrophenyl)triazole-4-carbohydrazide?

The IUPAC name of 1-(4-amino-1,2,5-oxadiazol-3-yl)-N'-[(2-hydroxy-3,5-diiodophenyl)methyl]-5-(4-nitrophenyl)triazole-4-carbohydrazide (CID 172677352) is 1-(4-amino-1,2,5-oxadiazol-3-yl)-N'-[(2-hydroxy-3,5-diiodophenyl)methyl]-5-(4-nitrophenyl)triazole-4-carbohydrazide.

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

The canonical SMILES for 1-(4-amino-1,2,5-oxadiazol-3-yl)-N'-[(2-hydroxy-3,5-diiodophenyl)methyl]-5-(4-nitrophenyl)triazole-4-carbohydrazide is Nc1nonc1-n1nnc(C(=O)NNCc2cc(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)methyl]-5-(4-nitrophenyl)triazole-4-carbohydrazide?

The InChIKey is IOQYGBGUOCYHHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13I2N9O5/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/h1-6,22,30H,7H2,(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)methyl]-5-(4-nitrophenyl)triazole-4-carbohydrazide?

1-(4-amino-1,2,5-oxadiazol-3-yl)-N'-[(2-hydroxy-3,5-diiodophenyl)methyl]-5-(4-nitrophenyl)triazole-4-carbohydrazide has a molecular weight of 689.17 g/mol, XLogP of 2.16, 7 rotatable bonds, 4 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)methyl]-5-(4-nitrophenyl)triazole-4-carbohydrazide is sourced from PubChem (CID 172677352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).