1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(2-methoxynaphthalen-1-yl)methylideneamino]-5-[(N-methylanilino)methyl]triazole-4-carboxamide

C25H23N9O3 — CID 3339183

About 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(2-methoxynaphthalen-1-yl)methylideneamino]-5-[(N-methylanilino)methyl]triazole-4-carboxamide

1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(2-methoxynaphthalen-1-yl)methylideneamino]-5-[(N-methylanilino)methyl]triazole-4-carboxamide (PubChem CID 3339183) has the molecular formula C25H23N9O3 and a molecular weight of 497.52 g/mol. Its IUPAC name is 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(2-methoxynaphthalen-1-yl)methylideneamino]-5-[(N-methylanilino)methyl]triazole-4-carboxamide.

Molecular Properties

• Compound Name: 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(2-methoxynaphthalen-1-yl)methylideneamino]-5-[(N-methylanilino)methyl]triazole-4-carboxamide
• PubChem CID: 3339183
• Molecular Formula: C25H23N9O3
• Molecular Weight: 497.52 g/mol
• Exact Mass: 497.19
• IUPAC Name: 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(2-methoxynaphthalen-1-yl)methylideneamino]-5-[(N-methylanilino)methyl]triazole-4-carboxamide
• SMILES: COc1ccc2ccccc2c1C=NNC(=O)c1nnn(-c2nonc2N)c1CN(C)c1ccccc1
• InChI: InChI=1S/C25H23N9O3/c1-33(17-9-4-3-5-10-17)15-20-22(28-32-34(20)24-23(26)30-37-31-24)25(35)29-27-14-19-18-11-7-6-8-16(18)12-13-21(19)36-2/h3-14H,15H2,1-2H3,(H2,26,30)(H,29,35)
• InChIKey: BVJPEUADSQAGGL-UHFFFAOYSA-N
• XLogP: 2.79
• TPSA: 149.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.52
LogP ≤ 5	2.79
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-[(2-methoxynaphthalen-1-yl)methylideneamino]-5-[(N-methylanilino)methyl]triazole-4-carboxamide?

The IUPAC name of 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(2-methoxynaphthalen-1-yl)methylideneamino]-5-[(N-methylanilino)methyl]triazole-4-carboxamide (CID 3339183) is 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(2-methoxynaphthalen-1-yl)methylideneamino]-5-[(N-methylanilino)methyl]triazole-4-carboxamide.

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

The canonical SMILES for 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(2-methoxynaphthalen-1-yl)methylideneamino]-5-[(N-methylanilino)methyl]triazole-4-carboxamide is COc1ccc2ccccc2c1C=NNC(=O)c1nnn(-c2nonc2N)c1CN(C)c1ccccc1.

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

The InChIKey is BVJPEUADSQAGGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N9O3/c1-33(17-9-4-3-5-10-17)15-20-22(28-32-34(20)24-23(26)30-37-31-24)25(35)29-27-14-19-18-11-7-6-8-16(18)12-13-21(19)36-2/h3-14H,15H2,1-2H3,(H2,26,30)(H,29,35).

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

1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(2-methoxynaphthalen-1-yl)methylideneamino]-5-[(N-methylanilino)methyl]triazole-4-carboxamide has a molecular weight of 497.52 g/mol, XLogP of 2.79, 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-[(2-methoxynaphthalen-1-yl)methylideneamino]-5-[(N-methylanilino)methyl]triazole-4-carboxamide is sourced from PubChem (CID 3339183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).