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

C20H16N8O6 — CID 6891733

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

1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(1,3-benzodioxol-5-yl)-N-[(E)-(3-hydroxy-4-methoxyphenyl)methylideneamino]triazole-4-carboxamide (PubChem CID 6891733) has the molecular formula C20H16N8O6 and a molecular weight of 464.40 g/mol. Its IUPAC name is 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(1,3-benzodioxol-5-yl)-N-[(E)-(3-hydroxy-4-methoxyphenyl)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)-(3-hydroxy-4-methoxyphenyl)methylideneamino]triazole-4-carboxamide
• PubChem CID: 6891733
• Molecular Formula: C20H16N8O6
• Molecular Weight: 464.40 g/mol
• Exact Mass: 464.12
• IUPAC Name: 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(1,3-benzodioxol-5-yl)-N-[(E)-(3-hydroxy-4-methoxyphenyl)methylideneamino]triazole-4-carboxamide
• SMILES: COc1ccc(/C=N/NC(=O)c2nnn(-c3nonc3N)c2-c2ccc3c(c2)OCO3)cc1O
• InChI: InChI=1S/C20H16N8O6/c1-31-13-4-2-10(6-12(13)29)8-22-24-20(30)16-17(11-3-5-14-15(7-11)33-9-32-14)28(27-23-16)19-18(21)25-34-26-19/h2-8,29H,9H2,1H3,(H2,21,25)(H,24,30)/b22-8+
• InChIKey: OLAYWOBOPBDDNO-GZIVZEMBSA-N
• XLogP: 1.11
• TPSA: 185.03 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	464.40
LogP ≤ 5	1.11
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

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-(1,3-benzodioxol-5-yl)-N-[(E)-(3-hydroxy-4-methoxyphenyl)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)-(3-hydroxy-4-methoxyphenyl)methylideneamino]triazole-4-carboxamide (CID 6891733) is 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(1,3-benzodioxol-5-yl)-N-[(E)-(3-hydroxy-4-methoxyphenyl)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)-(3-hydroxy-4-methoxyphenyl)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)-(3-hydroxy-4-methoxyphenyl)methylideneamino]triazole-4-carboxamide is COc1ccc(/C=N/NC(=O)c2nnn(-c3nonc3N)c2-c2ccc3c(c2)OCO3)cc1O.

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

The InChIKey is OLAYWOBOPBDDNO-GZIVZEMBSA-N. The full InChI is InChI=1S/C20H16N8O6/c1-31-13-4-2-10(6-12(13)29)8-22-24-20(30)16-17(11-3-5-14-15(7-11)33-9-32-14)28(27-23-16)19-18(21)25-34-26-19/h2-8,29H,9H2,1H3,(H2,21,25)(H,24,30)/b22-8+.

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

1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(1,3-benzodioxol-5-yl)-N-[(E)-(3-hydroxy-4-methoxyphenyl)methylideneamino]triazole-4-carboxamide has a molecular weight of 464.40 g/mol, XLogP of 1.11, 6 rotatable bonds, 3 hydrogen bond donors, and 13 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)-(3-hydroxy-4-methoxyphenyl)methylideneamino]triazole-4-carboxamide is sourced from PubChem (CID 6891733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).