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

C19H18N8O4 — CID 6881485

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

1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(4-ethoxyphenyl)-N-[(E)-(5-methylfuran-2-yl)methylideneamino]triazole-4-carboxamide (PubChem CID 6881485) has the molecular formula C19H18N8O4 and a molecular weight of 422.41 g/mol. Its IUPAC name is 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(4-ethoxyphenyl)-N-[(E)-(5-methylfuran-2-yl)methylideneamino]triazole-4-carboxamide.

Molecular Properties

• Compound Name: 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(4-ethoxyphenyl)-N-[(E)-(5-methylfuran-2-yl)methylideneamino]triazole-4-carboxamide
• PubChem CID: 6881485
• Molecular Formula: C19H18N8O4
• Molecular Weight: 422.41 g/mol
• Exact Mass: 422.15
• IUPAC Name: 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(4-ethoxyphenyl)-N-[(E)-(5-methylfuran-2-yl)methylideneamino]triazole-4-carboxamide
• SMILES: CCOc1ccc(-c2c(C(=O)N/N=C/c3ccc(C)o3)nnn2-c2nonc2N)cc1
• InChI: InChI=1S/C19H18N8O4/c1-3-29-13-8-5-12(6-9-13)16-15(22-26-27(16)18-17(20)24-31-25-18)19(28)23-21-10-14-7-4-11(2)30-14/h4-10H,3H2,1-2H3,(H2,20,24)(H,23,28)/b21-10+
• InChIKey: ZNRGWOYYZOPDST-UFFVCSGVSA-N
• XLogP: 1.96
• TPSA: 159.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	422.41
LogP ≤ 5	1.96
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-(4-ethoxyphenyl)-N-[(E)-(5-methylfuran-2-yl)methylideneamino]triazole-4-carboxamide?

The IUPAC name of 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(4-ethoxyphenyl)-N-[(E)-(5-methylfuran-2-yl)methylideneamino]triazole-4-carboxamide (CID 6881485) is 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(4-ethoxyphenyl)-N-[(E)-(5-methylfuran-2-yl)methylideneamino]triazole-4-carboxamide.

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

The canonical SMILES for 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(4-ethoxyphenyl)-N-[(E)-(5-methylfuran-2-yl)methylideneamino]triazole-4-carboxamide is CCOc1ccc(-c2c(C(=O)N/N=C/c3ccc(C)o3)nnn2-c2nonc2N)cc1.

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

The InChIKey is ZNRGWOYYZOPDST-UFFVCSGVSA-N. The full InChI is InChI=1S/C19H18N8O4/c1-3-29-13-8-5-12(6-9-13)16-15(22-26-27(16)18-17(20)24-31-25-18)19(28)23-21-10-14-7-4-11(2)30-14/h4-10H,3H2,1-2H3,(H2,20,24)(H,23,28)/b21-10+.

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

1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(4-ethoxyphenyl)-N-[(E)-(5-methylfuran-2-yl)methylideneamino]triazole-4-carboxamide has a molecular weight of 422.41 g/mol, XLogP of 1.96, 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-(4-ethoxyphenyl)-N-[(E)-(5-methylfuran-2-yl)methylideneamino]triazole-4-carboxamide is sourced from PubChem (CID 6881485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).