1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(3-ethoxyphenyl)-N-[(Z)-(4-hydroxyphenyl)methylideneamino]triazole-4-carboxamide

C20H18N8O4 — CID 136732610

About 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(3-ethoxyphenyl)-N-[(Z)-(4-hydroxyphenyl)methylideneamino]triazole-4-carboxamide

1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(3-ethoxyphenyl)-N-[(Z)-(4-hydroxyphenyl)methylideneamino]triazole-4-carboxamide (PubChem CID 136732610) has the molecular formula C20H18N8O4 and a molecular weight of 434.42 g/mol. Its IUPAC name is 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(3-ethoxyphenyl)-N-[(Z)-(4-hydroxyphenyl)methylideneamino]triazole-4-carboxamide.

Molecular Properties

• Compound Name: 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(3-ethoxyphenyl)-N-[(Z)-(4-hydroxyphenyl)methylideneamino]triazole-4-carboxamide
• PubChem CID: 136732610
• Molecular Formula: C20H18N8O4
• Molecular Weight: 434.42 g/mol
• Exact Mass: 434.15
• IUPAC Name: 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(3-ethoxyphenyl)-N-[(Z)-(4-hydroxyphenyl)methylideneamino]triazole-4-carboxamide
• SMILES: CCOc1cccc(-c2c(C(=O)N/N=C\c3ccc(O)cc3)nnn2-c2nonc2N)c1
• InChI: InChI=1S/C20H18N8O4/c1-2-31-15-5-3-4-13(10-15)17-16(23-27-28(17)19-18(21)25-32-26-19)20(30)24-22-11-12-6-8-14(29)9-7-12/h3-11,29H,2H2,1H3,(H2,21,25)(H,24,30)/b22-11-
• InChIKey: DZUSCHYHFNYYHF-JJFYIABZSA-N
• XLogP: 1.77
• TPSA: 166.57 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	434.42
LogP ≤ 5	1.77
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'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-ethoxyphenyl)-N-[(Z)-(4-hydroxyphenyl)methylideneamino]triazole-4-carboxamide?

The IUPAC name of 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(3-ethoxyphenyl)-N-[(Z)-(4-hydroxyphenyl)methylideneamino]triazole-4-carboxamide (CID 136732610) is 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(3-ethoxyphenyl)-N-[(Z)-(4-hydroxyphenyl)methylideneamino]triazole-4-carboxamide.

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

The canonical SMILES for 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(3-ethoxyphenyl)-N-[(Z)-(4-hydroxyphenyl)methylideneamino]triazole-4-carboxamide is CCOc1cccc(-c2c(C(=O)N/N=C\c3ccc(O)cc3)nnn2-c2nonc2N)c1.

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

The InChIKey is DZUSCHYHFNYYHF-JJFYIABZSA-N. The full InChI is InChI=1S/C20H18N8O4/c1-2-31-15-5-3-4-13(10-15)17-16(23-27-28(17)19-18(21)25-32-26-19)20(30)24-22-11-12-6-8-14(29)9-7-12/h3-11,29H,2H2,1H3,(H2,21,25)(H,24,30)/b22-11-.

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

1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(3-ethoxyphenyl)-N-[(Z)-(4-hydroxyphenyl)methylideneamino]triazole-4-carboxamide has a molecular weight of 434.42 g/mol, XLogP of 1.77, 7 rotatable bonds, 3 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-ethoxyphenyl)-N-[(Z)-(4-hydroxyphenyl)methylideneamino]triazole-4-carboxamide is sourced from PubChem (CID 136732610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).