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

C21H19ClN8O4 — CID 6889201

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

1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-5-methyltriazole-4-carboxamide (PubChem CID 6889201) has the molecular formula C21H19ClN8O4 and a molecular weight of 482.89 g/mol. Its IUPAC name is 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-5-methyltriazole-4-carboxamide.

Molecular Properties

• Compound Name: 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-5-methyltriazole-4-carboxamide
• PubChem CID: 6889201
• Molecular Formula: C21H19ClN8O4
• Molecular Weight: 482.89 g/mol
• Exact Mass: 482.12
• IUPAC Name: 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-5-methyltriazole-4-carboxamide
• SMILES: COc1cc(/C=N/NC(=O)c2nnn(-c3nonc3N)c2C)ccc1OCc1ccc(Cl)cc1
• InChI: InChI=1S/C21H19ClN8O4/c1-12-18(25-29-30(12)20-19(23)27-34-28-20)21(31)26-24-10-14-5-8-16(17(9-14)32-2)33-11-13-3-6-15(22)7-4-13/h3-10H,11H2,1-2H3,(H2,23,27)(H,26,31)/b24-10+
• InChIKey: MMXNEHLXXRHQQN-YSURURNPSA-N
• XLogP: 2.55
• TPSA: 155.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	482.89
LogP ≤ 5	2.55
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)-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-5-methyltriazole-4-carboxamide?

The IUPAC name of 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-5-methyltriazole-4-carboxamide (CID 6889201) is 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-5-methyltriazole-4-carboxamide.

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

The canonical SMILES for 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-5-methyltriazole-4-carboxamide is COc1cc(/C=N/NC(=O)c2nnn(-c3nonc3N)c2C)ccc1OCc1ccc(Cl)cc1.

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

The InChIKey is MMXNEHLXXRHQQN-YSURURNPSA-N. The full InChI is InChI=1S/C21H19ClN8O4/c1-12-18(25-29-30(12)20-19(23)27-34-28-20)21(31)26-24-10-14-5-8-16(17(9-14)32-2)33-11-13-3-6-15(22)7-4-13/h3-10H,11H2,1-2H3,(H2,23,27)(H,26,31)/b24-10+.

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

1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-5-methyltriazole-4-carboxamide has a molecular weight of 482.89 g/mol, XLogP of 2.55, 8 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)-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-5-methyltriazole-4-carboxamide is sourced from PubChem (CID 6889201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).