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

C17H18N8O4 — CID 3847404

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

methyl 4-[[[1-(4-amino-1,2,5-oxadiazol-3-yl)-5-propyltriazole-4-carbonyl]hydrazinylidene]methyl]benzoate (PubChem CID 3847404) has the molecular formula C17H18N8O4 and a molecular weight of 398.38 g/mol. Its IUPAC name is methyl 4-[[[1-(4-amino-1,2,5-oxadiazol-3-yl)-5-propyltriazole-4-carbonyl]hydrazinylidene]methyl]benzoate.

Molecular Properties

• Compound Name: methyl 4-[[[1-(4-amino-1,2,5-oxadiazol-3-yl)-5-propyltriazole-4-carbonyl]hydrazinylidene]methyl]benzoate
• PubChem CID: 3847404
• Molecular Formula: C17H18N8O4
• Molecular Weight: 398.38 g/mol
• Exact Mass: 398.15
• IUPAC Name: methyl 4-[[[1-(4-amino-1,2,5-oxadiazol-3-yl)-5-propyltriazole-4-carbonyl]hydrazinylidene]methyl]benzoate
• SMILES: CCCc1c(C(=O)NN=Cc2ccc(C(=O)OC)cc2)nnn1-c1nonc1N
• InChI: InChI=1S/C17H18N8O4/c1-3-4-12-13(20-24-25(12)15-14(18)22-29-23-15)16(26)21-19-9-10-5-7-11(8-6-10)17(27)28-2/h5-9H,3-4H2,1-2H3,(H2,18,22)(H,21,26)
• InChIKey: VUGGDONFWFLGQL-UHFFFAOYSA-N
• XLogP: 0.74
• TPSA: 163.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	398.38
LogP ≤ 5	0.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

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-propyltriazole-4-carbonyl]hydrazinylidene]methyl]benzoate?

The IUPAC name of methyl 4-[[[1-(4-amino-1,2,5-oxadiazol-3-yl)-5-propyltriazole-4-carbonyl]hydrazinylidene]methyl]benzoate (CID 3847404) is methyl 4-[[[1-(4-amino-1,2,5-oxadiazol-3-yl)-5-propyltriazole-4-carbonyl]hydrazinylidene]methyl]benzoate.

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

The canonical SMILES for methyl 4-[[[1-(4-amino-1,2,5-oxadiazol-3-yl)-5-propyltriazole-4-carbonyl]hydrazinylidene]methyl]benzoate is CCCc1c(C(=O)NN=Cc2ccc(C(=O)OC)cc2)nnn1-c1nonc1N.

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

The InChIKey is VUGGDONFWFLGQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N8O4/c1-3-4-12-13(20-24-25(12)15-14(18)22-29-23-15)16(26)21-19-9-10-5-7-11(8-6-10)17(27)28-2/h5-9H,3-4H2,1-2H3,(H2,18,22)(H,21,26).

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

methyl 4-[[[1-(4-amino-1,2,5-oxadiazol-3-yl)-5-propyltriazole-4-carbonyl]hydrazinylidene]methyl]benzoate has a molecular weight of 398.38 g/mol, XLogP of 0.74, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[[[1-(4-amino-1,2,5-oxadiazol-3-yl)-5-propyltriazole-4-carbonyl]hydrazinylidene]methyl]benzoate is sourced from PubChem (CID 3847404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).