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

C25H29N9O3 — CID 44726783

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

3-(4-amino-1,2,5-oxadiazol-3-yl)-5-(diethylaminomethyl)-N-[(E)-[4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]triazole-4-carboxamide (PubChem CID 44726783) has the molecular formula C25H29N9O3 and a molecular weight of 503.57 g/mol. Its IUPAC name is 3-(4-amino-1,2,5-oxadiazol-3-yl)-5-(diethylaminomethyl)-N-[(E)-[4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]triazole-4-carboxamide.

Molecular Properties

• Compound Name: 3-(4-amino-1,2,5-oxadiazol-3-yl)-5-(diethylaminomethyl)-N-[(E)-[4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]triazole-4-carboxamide
• PubChem CID: 44726783
• Molecular Formula: C25H29N9O3
• Molecular Weight: 503.57 g/mol
• Exact Mass: 503.24
• IUPAC Name: 3-(4-amino-1,2,5-oxadiazol-3-yl)-5-(diethylaminomethyl)-N-[(E)-[4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]triazole-4-carboxamide
• SMILES: CCN(CC)Cc1nnn(-c2nonc2N)c1C(=O)N/N=C/c1ccc(OCc2ccc(C)cc2)cc1
• InChI: InChI=1S/C25H29N9O3/c1-4-33(5-2)15-21-22(34(32-28-21)24-23(26)30-37-31-24)25(35)29-27-14-18-10-12-20(13-11-18)36-16-19-8-6-17(3)7-9-19/h6-14H,4-5,15-16H2,1-3H3,(H2,26,30)(H,29,35)/b27-14+
• InChIKey: IHALDCDHFTVLSL-MZJWZYIUSA-N
• XLogP: 2.73
• TPSA: 149.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.57
LogP ≤ 5	2.73
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)-5-(diethylaminomethyl)-N-[(E)-[4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]triazole-4-carboxamide?

The IUPAC name of 3-(4-amino-1,2,5-oxadiazol-3-yl)-5-(diethylaminomethyl)-N-[(E)-[4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]triazole-4-carboxamide (CID 44726783) is 3-(4-amino-1,2,5-oxadiazol-3-yl)-5-(diethylaminomethyl)-N-[(E)-[4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]triazole-4-carboxamide.

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

The canonical SMILES for 3-(4-amino-1,2,5-oxadiazol-3-yl)-5-(diethylaminomethyl)-N-[(E)-[4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]triazole-4-carboxamide is CCN(CC)Cc1nnn(-c2nonc2N)c1C(=O)N/N=C/c1ccc(OCc2ccc(C)cc2)cc1.

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

The InChIKey is IHALDCDHFTVLSL-MZJWZYIUSA-N. The full InChI is InChI=1S/C25H29N9O3/c1-4-33(5-2)15-21-22(34(32-28-21)24-23(26)30-37-31-24)25(35)29-27-14-18-10-12-20(13-11-18)36-16-19-8-6-17(3)7-9-19/h6-14H,4-5,15-16H2,1-3H3,(H2,26,30)(H,29,35)/b27-14+.

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

3-(4-amino-1,2,5-oxadiazol-3-yl)-5-(diethylaminomethyl)-N-[(E)-[4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]triazole-4-carboxamide has a molecular weight of 503.57 g/mol, XLogP of 2.73, 11 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)-5-(diethylaminomethyl)-N-[(E)-[4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]triazole-4-carboxamide is sourced from PubChem (CID 44726783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).