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

C23H22N8O5 — CID 6161411

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

methyl 4-[(E)-[[1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(4-propoxyphenyl)triazole-4-carbonyl]hydrazinylidene]methyl]benzoate (PubChem CID 6161411) has the molecular formula C23H22N8O5 and a molecular weight of 490.48 g/mol. Its IUPAC name is methyl 4-[(E)-[[1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(4-propoxyphenyl)triazole-4-carbonyl]hydrazinylidene]methyl]benzoate.

Molecular Properties

• Compound Name: methyl 4-[(E)-[[1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(4-propoxyphenyl)triazole-4-carbonyl]hydrazinylidene]methyl]benzoate
• PubChem CID: 6161411
• Molecular Formula: C23H22N8O5
• Molecular Weight: 490.48 g/mol
• Exact Mass: 490.17
• IUPAC Name: methyl 4-[(E)-[[1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(4-propoxyphenyl)triazole-4-carbonyl]hydrazinylidene]methyl]benzoate
• SMILES: CCCOc1ccc(-c2c(C(=O)N/N=C/c3ccc(C(=O)OC)cc3)nnn2-c2nonc2N)cc1
• InChI: InChI=1S/C23H22N8O5/c1-3-12-35-17-10-8-15(9-11-17)19-18(26-30-31(19)21-20(24)28-36-29-21)22(32)27-25-13-14-4-6-16(7-5-14)23(33)34-2/h4-11,13H,3,12H2,1-2H3,(H2,24,28)(H,27,32)/b25-13+
• InChIKey: DRNFHBKQWMIXOL-DHRITJCHSA-N
• XLogP: 2.24
• TPSA: 172.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.48
LogP ≤ 5	2.24
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-[(E)-[[1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(4-propoxyphenyl)triazole-4-carbonyl]hydrazinylidene]methyl]benzoate?

The IUPAC name of methyl 4-[(E)-[[1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(4-propoxyphenyl)triazole-4-carbonyl]hydrazinylidene]methyl]benzoate (CID 6161411) is methyl 4-[(E)-[[1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(4-propoxyphenyl)triazole-4-carbonyl]hydrazinylidene]methyl]benzoate.

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

The canonical SMILES for methyl 4-[(E)-[[1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(4-propoxyphenyl)triazole-4-carbonyl]hydrazinylidene]methyl]benzoate is CCCOc1ccc(-c2c(C(=O)N/N=C/c3ccc(C(=O)OC)cc3)nnn2-c2nonc2N)cc1.

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

The InChIKey is DRNFHBKQWMIXOL-DHRITJCHSA-N. The full InChI is InChI=1S/C23H22N8O5/c1-3-12-35-17-10-8-15(9-11-17)19-18(26-30-31(19)21-20(24)28-36-29-21)22(32)27-25-13-14-4-6-16(7-5-14)23(33)34-2/h4-11,13H,3,12H2,1-2H3,(H2,24,28)(H,27,32)/b25-13+.

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

methyl 4-[(E)-[[1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(4-propoxyphenyl)triazole-4-carbonyl]hydrazinylidene]methyl]benzoate has a molecular weight of 490.48 g/mol, XLogP of 2.24, 9 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[(E)-[[1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(4-propoxyphenyl)triazole-4-carbonyl]hydrazinylidene]methyl]benzoate is sourced from PubChem (CID 6161411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).