1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(3-methoxyphenyl)-N-[1-(2-methoxyphenyl)ethylideneamino]triazole-4-carboxamide

C21H20N8O4 — CID 5027761

About 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(3-methoxyphenyl)-N-[1-(2-methoxyphenyl)ethylideneamino]triazole-4-carboxamide

1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(3-methoxyphenyl)-N-[1-(2-methoxyphenyl)ethylideneamino]triazole-4-carboxamide (PubChem CID 5027761) has the molecular formula C21H20N8O4 and a molecular weight of 448.44 g/mol. Its IUPAC name is 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(3-methoxyphenyl)-N-[1-(2-methoxyphenyl)ethylideneamino]triazole-4-carboxamide.

Molecular Properties

• Compound Name: 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(3-methoxyphenyl)-N-[1-(2-methoxyphenyl)ethylideneamino]triazole-4-carboxamide
• PubChem CID: 5027761
• Molecular Formula: C21H20N8O4
• Molecular Weight: 448.44 g/mol
• Exact Mass: 448.16
• IUPAC Name: 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(3-methoxyphenyl)-N-[1-(2-methoxyphenyl)ethylideneamino]triazole-4-carboxamide
• SMILES: COc1cccc(-c2c(C(=O)NN=C(C)c3ccccc3OC)nnn2-c2nonc2N)c1
• InChI: InChI=1S/C21H20N8O4/c1-12(15-9-4-5-10-16(15)32-3)23-25-21(30)17-18(13-7-6-8-14(11-13)31-2)29(28-24-17)20-19(22)26-33-27-20/h4-11H,1-3H3,(H2,22,26)(H,25,30)
• InChIKey: DHDSDTKMOGYLHT-UHFFFAOYSA-N
• XLogP: 2.07
• TPSA: 155.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	448.44
LogP ≤ 5	2.07
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)-5-(3-methoxyphenyl)-N-[1-(2-methoxyphenyl)ethylideneamino]triazole-4-carboxamide?

The IUPAC name of 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(3-methoxyphenyl)-N-[1-(2-methoxyphenyl)ethylideneamino]triazole-4-carboxamide (CID 5027761) is 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(3-methoxyphenyl)-N-[1-(2-methoxyphenyl)ethylideneamino]triazole-4-carboxamide.

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

The canonical SMILES for 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(3-methoxyphenyl)-N-[1-(2-methoxyphenyl)ethylideneamino]triazole-4-carboxamide is COc1cccc(-c2c(C(=O)NN=C(C)c3ccccc3OC)nnn2-c2nonc2N)c1.

What is the InChIKey of 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(3-methoxyphenyl)-N-[1-(2-methoxyphenyl)ethylideneamino]triazole-4-carboxamide?

The InChIKey is DHDSDTKMOGYLHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N8O4/c1-12(15-9-4-5-10-16(15)32-3)23-25-21(30)17-18(13-7-6-8-14(11-13)31-2)29(28-24-17)20-19(22)26-33-27-20/h4-11H,1-3H3,(H2,22,26)(H,25,30).

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

1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(3-methoxyphenyl)-N-[1-(2-methoxyphenyl)ethylideneamino]triazole-4-carboxamide has a molecular weight of 448.44 g/mol, XLogP of 2.07, 7 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)-5-(3-methoxyphenyl)-N-[1-(2-methoxyphenyl)ethylideneamino]triazole-4-carboxamide is sourced from PubChem (CID 5027761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).