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

C22H22N8O4 — CID 6074690

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

3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-5-methyltriazole-4-carboxamide (PubChem CID 6074690) has the molecular formula C22H22N8O4 and a molecular weight of 462.47 g/mol. Its IUPAC name is 3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-5-methyltriazole-4-carboxamide.

Molecular Properties

• Compound Name: 3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-5-methyltriazole-4-carboxamide
• PubChem CID: 6074690
• Molecular Formula: C22H22N8O4
• Molecular Weight: 462.47 g/mol
• Exact Mass: 462.18
• IUPAC Name: 3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-5-methyltriazole-4-carboxamide
• SMILES: COc1cc(/C=N\NC(=O)c2c(C)nnn2-c2nonc2N)ccc1OCc1ccc(C)cc1
• InChI: InChI=1S/C22H22N8O4/c1-13-4-6-15(7-5-13)12-33-17-9-8-16(10-18(17)32-3)11-24-26-22(31)19-14(2)25-29-30(19)21-20(23)27-34-28-21/h4-11H,12H2,1-3H3,(H2,23,27)(H,26,31)/b24-11-
• InChIKey: VVXUVONZTPUGRD-MYKKPKGFSA-N
• XLogP: 2.20
• 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	462.47
LogP ≤ 5	2.20
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 3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-5-methyltriazole-4-carboxamide?

The IUPAC name of 3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-5-methyltriazole-4-carboxamide (CID 6074690) is 3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-5-methyltriazole-4-carboxamide.

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

The canonical SMILES for 3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-5-methyltriazole-4-carboxamide is COc1cc(/C=N\NC(=O)c2c(C)nnn2-c2nonc2N)ccc1OCc1ccc(C)cc1.

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

The InChIKey is VVXUVONZTPUGRD-MYKKPKGFSA-N. The full InChI is InChI=1S/C22H22N8O4/c1-13-4-6-15(7-5-13)12-33-17-9-8-16(10-18(17)32-3)11-24-26-22(31)19-14(2)25-29-30(19)21-20(23)27-34-28-21/h4-11H,12H2,1-3H3,(H2,23,27)(H,26,31)/b24-11-.

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

3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-5-methyltriazole-4-carboxamide has a molecular weight of 462.47 g/mol, XLogP of 2.20, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-5-methyltriazole-4-carboxamide is sourced from PubChem (CID 6074690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).