[4-[(E)-[[3-(4-amino-1,2,5-oxadiazol-3-yl)-5-phenyltriazole-4-carbonyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 3-methyl-4-nitrobenzoate

C28H23N9O7 — CID 44727033

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

[4-[(E)-[[3-(4-amino-1,2,5-oxadiazol-3-yl)-5-phenyltriazole-4-carbonyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 3-methyl-4-nitrobenzoate (PubChem CID 44727033) has the molecular formula C28H23N9O7 and a molecular weight of 597.55 g/mol. Its IUPAC name is [4-[(E)-[[3-(4-amino-1,2,5-oxadiazol-3-yl)-5-phenyltriazole-4-carbonyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 3-methyl-4-nitrobenzoate.

Molecular Properties

• Compound Name: [4-[(E)-[[3-(4-amino-1,2,5-oxadiazol-3-yl)-5-phenyltriazole-4-carbonyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 3-methyl-4-nitrobenzoate
• PubChem CID: 44727033
• Molecular Formula: C28H23N9O7
• Molecular Weight: 597.55 g/mol
• Exact Mass: 597.17
• IUPAC Name: [4-[(E)-[[3-(4-amino-1,2,5-oxadiazol-3-yl)-5-phenyltriazole-4-carbonyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 3-methyl-4-nitrobenzoate
• SMILES: CCOc1cc(/C=N/NC(=O)c2c(-c3ccccc3)nnn2-c2nonc2N)ccc1OC(=O)c1ccc([N+](=O)[O-])c(C)c1
• InChI: InChI=1S/C28H23N9O7/c1-3-42-22-14-17(9-12-21(22)43-28(39)19-10-11-20(37(40)41)16(2)13-19)15-30-32-27(38)24-23(18-7-5-4-6-8-18)31-35-36(24)26-25(29)33-44-34-26/h4-15H,3H2,1-2H3,(H2,29,33)(H,32,38)/b30-15+
• InChIKey: ZSKPHMWRJJWXPC-FJEPWZHXSA-N
• XLogP: 3.50
• TPSA: 215.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.55
LogP ≤ 5	3.50
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of [4-[(E)-[[3-(4-amino-1,2,5-oxadiazol-3-yl)-5-phenyltriazole-4-carbonyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 3-methyl-4-nitrobenzoate (CID 44727033) is [4-[(E)-[[3-(4-amino-1,2,5-oxadiazol-3-yl)-5-phenyltriazole-4-carbonyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 3-methyl-4-nitrobenzoate.

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

The canonical SMILES for [4-[(E)-[[3-(4-amino-1,2,5-oxadiazol-3-yl)-5-phenyltriazole-4-carbonyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 3-methyl-4-nitrobenzoate is CCOc1cc(/C=N/NC(=O)c2c(-c3ccccc3)nnn2-c2nonc2N)ccc1OC(=O)c1ccc([N+](=O)[O-])c(C)c1.

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

The InChIKey is ZSKPHMWRJJWXPC-FJEPWZHXSA-N. The full InChI is InChI=1S/C28H23N9O7/c1-3-42-22-14-17(9-12-21(22)43-28(39)19-10-11-20(37(40)41)16(2)13-19)15-30-32-27(38)24-23(18-7-5-4-6-8-18)31-35-36(24)26-25(29)33-44-34-26/h4-15H,3H2,1-2H3,(H2,29,33)(H,32,38)/b30-15+.

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

[4-[(E)-[[3-(4-amino-1,2,5-oxadiazol-3-yl)-5-phenyltriazole-4-carbonyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 3-methyl-4-nitrobenzoate has a molecular weight of 597.55 g/mol, XLogP of 3.50, 10 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(E)-[[3-(4-amino-1,2,5-oxadiazol-3-yl)-5-phenyltriazole-4-carbonyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 3-methyl-4-nitrobenzoate is sourced from PubChem (CID 44727033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).