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

C21H20N8O3 — CID 6878118

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

1-(4-amino-1,2,5-oxadiazol-3-yl)-5-methyl-N-[(E)-[4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]triazole-4-carboxamide (PubChem CID 6878118) has the molecular formula C21H20N8O3 and a molecular weight of 432.44 g/mol. Its IUPAC name is 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-methyl-N-[(E)-[4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]triazole-4-carboxamide.

Molecular Properties

• Compound Name: 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-methyl-N-[(E)-[4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]triazole-4-carboxamide
• PubChem CID: 6878118
• Molecular Formula: C21H20N8O3
• Molecular Weight: 432.44 g/mol
• Exact Mass: 432.17
• IUPAC Name: 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-methyl-N-[(E)-[4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]triazole-4-carboxamide
• SMILES: Cc1cccc(COc2ccc(/C=N/NC(=O)c3nnn(-c4nonc4N)c3C)cc2)c1
• InChI: InChI=1S/C21H20N8O3/c1-13-4-3-5-16(10-13)12-31-17-8-6-15(7-9-17)11-23-25-21(30)18-14(2)29(28-24-18)20-19(22)26-32-27-20/h3-11H,12H2,1-2H3,(H2,22,26)(H,25,30)/b23-11+
• InChIKey: YDUKNIBEXGVDSV-FOKLQQMPSA-N
• XLogP: 2.19
• TPSA: 146.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	432.44
LogP ≤ 5	2.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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-methyl-N-[(E)-[4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]triazole-4-carboxamide?

The IUPAC name of 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-methyl-N-[(E)-[4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]triazole-4-carboxamide (CID 6878118) is 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-methyl-N-[(E)-[4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]triazole-4-carboxamide.

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

The canonical SMILES for 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-methyl-N-[(E)-[4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]triazole-4-carboxamide is Cc1cccc(COc2ccc(/C=N/NC(=O)c3nnn(-c4nonc4N)c3C)cc2)c1.

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

The InChIKey is YDUKNIBEXGVDSV-FOKLQQMPSA-N. The full InChI is InChI=1S/C21H20N8O3/c1-13-4-3-5-16(10-13)12-31-17-8-6-15(7-9-17)11-23-25-21(30)18-14(2)29(28-24-18)20-19(22)26-32-27-20/h3-11H,12H2,1-2H3,(H2,22,26)(H,25,30)/b23-11+.

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

1-(4-amino-1,2,5-oxadiazol-3-yl)-5-methyl-N-[(E)-[4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]triazole-4-carboxamide has a molecular weight of 432.44 g/mol, XLogP of 2.19, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-methyl-N-[(E)-[4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]triazole-4-carboxamide is sourced from PubChem (CID 6878118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).