[4-[(E)-[[1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(4-ethoxyphenyl)triazole-4-carbonyl]hydrazinylidene]methyl]-2-methoxyphenyl] acetate

C23H22N8O6 — CID 6888528

About [4-[(E)-[[1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(4-ethoxyphenyl)triazole-4-carbonyl]hydrazinylidene]methyl]-2-methoxyphenyl] acetate

[4-[(E)-[[1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(4-ethoxyphenyl)triazole-4-carbonyl]hydrazinylidene]methyl]-2-methoxyphenyl] acetate (PubChem CID 6888528) has the molecular formula C23H22N8O6 and a molecular weight of 506.48 g/mol. Its IUPAC name is [4-[(E)-[[1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(4-ethoxyphenyl)triazole-4-carbonyl]hydrazinylidene]methyl]-2-methoxyphenyl] acetate.

Molecular Properties

• Compound Name: [4-[(E)-[[1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(4-ethoxyphenyl)triazole-4-carbonyl]hydrazinylidene]methyl]-2-methoxyphenyl] acetate
• PubChem CID: 6888528
• Molecular Formula: C23H22N8O6
• Molecular Weight: 506.48 g/mol
• Exact Mass: 506.17
• IUPAC Name: [4-[(E)-[[1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(4-ethoxyphenyl)triazole-4-carbonyl]hydrazinylidene]methyl]-2-methoxyphenyl] acetate
• SMILES: CCOc1ccc(-c2c(C(=O)N/N=C/c3ccc(OC(C)=O)c(OC)c3)nnn2-c2nonc2N)cc1
• InChI: InChI=1S/C23H22N8O6/c1-4-35-16-8-6-15(7-9-16)20-19(26-30-31(20)22-21(24)28-37-29-22)23(33)27-25-12-14-5-10-17(36-13(2)32)18(11-14)34-3/h5-12H,4H2,1-3H3,(H2,24,28)(H,27,33)/b25-12+
• InChIKey: KJEIEIULZQJWDX-BRJLIKDPSA-N
• XLogP: 2.00
• TPSA: 181.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.48
LogP ≤ 5	2.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-[[1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(4-ethoxyphenyl)triazole-4-carbonyl]hydrazinylidene]methyl]-2-methoxyphenyl] acetate?

The IUPAC name of [4-[(E)-[[1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(4-ethoxyphenyl)triazole-4-carbonyl]hydrazinylidene]methyl]-2-methoxyphenyl] acetate (CID 6888528) is [4-[(E)-[[1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(4-ethoxyphenyl)triazole-4-carbonyl]hydrazinylidene]methyl]-2-methoxyphenyl] acetate.

What is the SMILES notation for [4-[(E)-[[1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(4-ethoxyphenyl)triazole-4-carbonyl]hydrazinylidene]methyl]-2-methoxyphenyl] acetate?

The canonical SMILES for [4-[(E)-[[1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(4-ethoxyphenyl)triazole-4-carbonyl]hydrazinylidene]methyl]-2-methoxyphenyl] acetate is CCOc1ccc(-c2c(C(=O)N/N=C/c3ccc(OC(C)=O)c(OC)c3)nnn2-c2nonc2N)cc1.

What is the InChIKey of [4-[(E)-[[1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(4-ethoxyphenyl)triazole-4-carbonyl]hydrazinylidene]methyl]-2-methoxyphenyl] acetate?

The InChIKey is KJEIEIULZQJWDX-BRJLIKDPSA-N. The full InChI is InChI=1S/C23H22N8O6/c1-4-35-16-8-6-15(7-9-16)20-19(26-30-31(20)22-21(24)28-37-29-22)23(33)27-25-12-14-5-10-17(36-13(2)32)18(11-14)34-3/h5-12H,4H2,1-3H3,(H2,24,28)(H,27,33)/b25-12+.

What are the key properties of [4-[(E)-[[1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(4-ethoxyphenyl)triazole-4-carbonyl]hydrazinylidene]methyl]-2-methoxyphenyl] acetate?

[4-[(E)-[[1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(4-ethoxyphenyl)triazole-4-carbonyl]hydrazinylidene]methyl]-2-methoxyphenyl] acetate has a molecular weight of 506.48 g/mol, XLogP of 2.00, 9 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(E)-[[1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(4-ethoxyphenyl)triazole-4-carbonyl]hydrazinylidene]methyl]-2-methoxyphenyl] acetate is sourced from PubChem (CID 6888528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).