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

C22H20N8O5 — CID 3711225

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

methyl 4-[[[1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(3-ethoxyphenyl)triazole-4-carbonyl]hydrazinylidene]methyl]benzoate (PubChem CID 3711225) has the molecular formula C22H20N8O5 and a molecular weight of 476.45 g/mol. Its IUPAC name is methyl 4-[[[1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(3-ethoxyphenyl)triazole-4-carbonyl]hydrazinylidene]methyl]benzoate.

Molecular Properties

• Compound Name: methyl 4-[[[1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(3-ethoxyphenyl)triazole-4-carbonyl]hydrazinylidene]methyl]benzoate
• PubChem CID: 3711225
• Molecular Formula: C22H20N8O5
• Molecular Weight: 476.45 g/mol
• Exact Mass: 476.16
• IUPAC Name: methyl 4-[[[1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(3-ethoxyphenyl)triazole-4-carbonyl]hydrazinylidene]methyl]benzoate
• SMILES: CCOc1cccc(-c2c(C(=O)NN=Cc3ccc(C(=O)OC)cc3)nnn2-c2nonc2N)c1
• InChI: InChI=1S/C22H20N8O5/c1-3-34-16-6-4-5-15(11-16)18-17(25-29-30(18)20-19(23)27-35-28-20)21(31)26-24-12-13-7-9-14(10-8-13)22(32)33-2/h4-12H,3H2,1-2H3,(H2,23,27)(H,26,31)
• InChIKey: PKOGGTBVYVUYLS-UHFFFAOYSA-N
• XLogP: 1.85
• TPSA: 172.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	476.45
LogP ≤ 5	1.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of methyl 4-[[[1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(3-ethoxyphenyl)triazole-4-carbonyl]hydrazinylidene]methyl]benzoate (CID 3711225) is methyl 4-[[[1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(3-ethoxyphenyl)triazole-4-carbonyl]hydrazinylidene]methyl]benzoate.

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

The canonical SMILES for methyl 4-[[[1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(3-ethoxyphenyl)triazole-4-carbonyl]hydrazinylidene]methyl]benzoate is CCOc1cccc(-c2c(C(=O)NN=Cc3ccc(C(=O)OC)cc3)nnn2-c2nonc2N)c1.

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

The InChIKey is PKOGGTBVYVUYLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N8O5/c1-3-34-16-6-4-5-15(11-16)18-17(25-29-30(18)20-19(23)27-35-28-20)21(31)26-24-12-13-7-9-14(10-8-13)22(32)33-2/h4-12H,3H2,1-2H3,(H2,23,27)(H,26,31).

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

methyl 4-[[[1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(3-ethoxyphenyl)triazole-4-carbonyl]hydrazinylidene]methyl]benzoate has a molecular weight of 476.45 g/mol, XLogP of 1.85, 8 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[[[1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(3-ethoxyphenyl)triazole-4-carbonyl]hydrazinylidene]methyl]benzoate is sourced from PubChem (CID 3711225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).