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

C19H14N8O5 — CID 135484378

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

1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(1,3-benzodioxol-5-yl)-N-[(E)-(4-hydroxyphenyl)methylideneamino]triazole-4-carboxamide (PubChem CID 135484378) has the molecular formula C19H14N8O5 and a molecular weight of 434.37 g/mol. Its IUPAC name is 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(1,3-benzodioxol-5-yl)-N-[(E)-(4-hydroxyphenyl)methylideneamino]triazole-4-carboxamide.

Molecular Properties

• Compound Name: 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(1,3-benzodioxol-5-yl)-N-[(E)-(4-hydroxyphenyl)methylideneamino]triazole-4-carboxamide
• PubChem CID: 135484378
• Molecular Formula: C19H14N8O5
• Molecular Weight: 434.37 g/mol
• Exact Mass: 434.11
• IUPAC Name: 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(1,3-benzodioxol-5-yl)-N-[(E)-(4-hydroxyphenyl)methylideneamino]triazole-4-carboxamide
• SMILES: Nc1nonc1-n1nnc(C(=O)N/N=C/c2ccc(O)cc2)c1-c1ccc2c(c1)OCO2
• InChI: InChI=1S/C19H14N8O5/c20-17-18(25-32-24-17)27-16(11-3-6-13-14(7-11)31-9-30-13)15(22-26-27)19(29)23-21-8-10-1-4-12(28)5-2-10/h1-8,28H,9H2,(H2,20,24)(H,23,29)/b21-8+
• InChIKey: UPSBYUGJQIRCIQ-ODCIPOBUSA-N
• XLogP: 1.10
• TPSA: 175.80 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	434.37
LogP ≤ 5	1.10
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

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-(1,3-benzodioxol-5-yl)-N-[(E)-(4-hydroxyphenyl)methylideneamino]triazole-4-carboxamide?

The IUPAC name of 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(1,3-benzodioxol-5-yl)-N-[(E)-(4-hydroxyphenyl)methylideneamino]triazole-4-carboxamide (CID 135484378) is 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(1,3-benzodioxol-5-yl)-N-[(E)-(4-hydroxyphenyl)methylideneamino]triazole-4-carboxamide.

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

The canonical SMILES for 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(1,3-benzodioxol-5-yl)-N-[(E)-(4-hydroxyphenyl)methylideneamino]triazole-4-carboxamide is Nc1nonc1-n1nnc(C(=O)N/N=C/c2ccc(O)cc2)c1-c1ccc2c(c1)OCO2.

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

The InChIKey is UPSBYUGJQIRCIQ-ODCIPOBUSA-N. The full InChI is InChI=1S/C19H14N8O5/c20-17-18(25-32-24-17)27-16(11-3-6-13-14(7-11)31-9-30-13)15(22-26-27)19(29)23-21-8-10-1-4-12(28)5-2-10/h1-8,28H,9H2,(H2,20,24)(H,23,29)/b21-8+.

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

1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(1,3-benzodioxol-5-yl)-N-[(E)-(4-hydroxyphenyl)methylideneamino]triazole-4-carboxamide has a molecular weight of 434.37 g/mol, XLogP of 1.10, 5 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(1,3-benzodioxol-5-yl)-N-[(E)-(4-hydroxyphenyl)methylideneamino]triazole-4-carboxamide is sourced from PubChem (CID 135484378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).