1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(anilinomethyl)-N-[(E)-[3-[(3-methylphenyl)methoxy]phenyl]methylideneamino]triazole-4-carboxamide

C27H25N9O3 — CID 6878177

About 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(anilinomethyl)-N-[(E)-[3-[(3-methylphenyl)methoxy]phenyl]methylideneamino]triazole-4-carboxamide

1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(anilinomethyl)-N-[(E)-[3-[(3-methylphenyl)methoxy]phenyl]methylideneamino]triazole-4-carboxamide (PubChem CID 6878177) has the molecular formula C27H25N9O3 and a molecular weight of 523.56 g/mol. Its IUPAC name is 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(anilinomethyl)-N-[(E)-[3-[(3-methylphenyl)methoxy]phenyl]methylideneamino]triazole-4-carboxamide.

Molecular Properties

• Compound Name: 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(anilinomethyl)-N-[(E)-[3-[(3-methylphenyl)methoxy]phenyl]methylideneamino]triazole-4-carboxamide
• PubChem CID: 6878177
• Molecular Formula: C27H25N9O3
• Molecular Weight: 523.56 g/mol
• Exact Mass: 523.21
• IUPAC Name: 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(anilinomethyl)-N-[(E)-[3-[(3-methylphenyl)methoxy]phenyl]methylideneamino]triazole-4-carboxamide
• SMILES: Cc1cccc(COc2cccc(/C=N/NC(=O)c3nnn(-c4nonc4N)c3CNc3ccccc3)c2)c1
• InChI: InChI=1S/C27H25N9O3/c1-18-7-5-9-20(13-18)17-38-22-12-6-8-19(14-22)15-30-32-27(37)24-23(16-29-21-10-3-2-4-11-21)36(35-31-24)26-25(28)33-39-34-26/h2-15,29H,16-17H2,1H3,(H2,28,33)(H,32,37)/b30-15+
• InChIKey: LQDIMUGLBYDPQY-FJEPWZHXSA-N
• XLogP: 3.50
• TPSA: 158.37 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.56
LogP ≤ 5	3.50
H-Bond Donors ≤ 5	3
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 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(anilinomethyl)-N-[(E)-[3-[(3-methylphenyl)methoxy]phenyl]methylideneamino]triazole-4-carboxamide?

The IUPAC name of 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(anilinomethyl)-N-[(E)-[3-[(3-methylphenyl)methoxy]phenyl]methylideneamino]triazole-4-carboxamide (CID 6878177) is 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(anilinomethyl)-N-[(E)-[3-[(3-methylphenyl)methoxy]phenyl]methylideneamino]triazole-4-carboxamide.

What is the SMILES notation for 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(anilinomethyl)-N-[(E)-[3-[(3-methylphenyl)methoxy]phenyl]methylideneamino]triazole-4-carboxamide?

The canonical SMILES for 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(anilinomethyl)-N-[(E)-[3-[(3-methylphenyl)methoxy]phenyl]methylideneamino]triazole-4-carboxamide is Cc1cccc(COc2cccc(/C=N/NC(=O)c3nnn(-c4nonc4N)c3CNc3ccccc3)c2)c1.

What is the InChIKey of 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(anilinomethyl)-N-[(E)-[3-[(3-methylphenyl)methoxy]phenyl]methylideneamino]triazole-4-carboxamide?

The InChIKey is LQDIMUGLBYDPQY-FJEPWZHXSA-N. The full InChI is InChI=1S/C27H25N9O3/c1-18-7-5-9-20(13-18)17-38-22-12-6-8-19(14-22)15-30-32-27(37)24-23(16-29-21-10-3-2-4-11-21)36(35-31-24)26-25(28)33-39-34-26/h2-15,29H,16-17H2,1H3,(H2,28,33)(H,32,37)/b30-15+.

What are the key properties of 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(anilinomethyl)-N-[(E)-[3-[(3-methylphenyl)methoxy]phenyl]methylideneamino]triazole-4-carboxamide?

1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(anilinomethyl)-N-[(E)-[3-[(3-methylphenyl)methoxy]phenyl]methylideneamino]triazole-4-carboxamide has a molecular weight of 523.56 g/mol, XLogP of 3.50, 10 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(anilinomethyl)-N-[(E)-[3-[(3-methylphenyl)methoxy]phenyl]methylideneamino]triazole-4-carboxamide is sourced from PubChem (CID 6878177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).