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

C23H24N8O4 — CID 6887575

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

1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-5-methyltriazole-4-carboxamide (PubChem CID 6887575) has the molecular formula C23H24N8O4 and a molecular weight of 476.50 g/mol. Its IUPAC name is 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-5-methyltriazole-4-carboxamide.

Molecular Properties

• Compound Name: 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-5-methyltriazole-4-carboxamide
• PubChem CID: 6887575
• Molecular Formula: C23H24N8O4
• Molecular Weight: 476.50 g/mol
• Exact Mass: 476.19
• IUPAC Name: 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-5-methyltriazole-4-carboxamide
• SMILES: CCOc1cc(/C=N/NC(=O)c2nnn(-c3nonc3N)c2C)ccc1OCc1ccc(C)cc1
• InChI: InChI=1S/C23H24N8O4/c1-4-33-19-11-17(9-10-18(19)34-13-16-7-5-14(2)6-8-16)12-25-27-23(32)20-15(3)31(30-26-20)22-21(24)28-35-29-22/h5-12H,4,13H2,1-3H3,(H2,24,28)(H,27,32)/b25-12+
• InChIKey: SFAAHQFUBAAOQA-BRJLIKDPSA-N
• XLogP: 2.59
• TPSA: 155.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	476.50
LogP ≤ 5	2.59
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 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-5-methyltriazole-4-carboxamide?

The IUPAC name of 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-5-methyltriazole-4-carboxamide (CID 6887575) is 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-5-methyltriazole-4-carboxamide.

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

The canonical SMILES for 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-5-methyltriazole-4-carboxamide is CCOc1cc(/C=N/NC(=O)c2nnn(-c3nonc3N)c2C)ccc1OCc1ccc(C)cc1.

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

The InChIKey is SFAAHQFUBAAOQA-BRJLIKDPSA-N. The full InChI is InChI=1S/C23H24N8O4/c1-4-33-19-11-17(9-10-18(19)34-13-16-7-5-14(2)6-8-16)12-25-27-23(32)20-15(3)31(30-26-20)22-21(24)28-35-29-22/h5-12H,4,13H2,1-3H3,(H2,24,28)(H,27,32)/b25-12+.

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

1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-5-methyltriazole-4-carboxamide has a molecular weight of 476.50 g/mol, XLogP of 2.59, 9 rotatable bonds, 2 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)-N-[(E)-[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-5-methyltriazole-4-carboxamide is sourced from PubChem (CID 6887575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).