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

C20H17N9O7 — CID 135580226

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

1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-5-(4-nitrophenyl)triazole-4-carboxamide (PubChem CID 135580226) has the molecular formula C20H17N9O7 and a molecular weight of 495.41 g/mol. Its IUPAC name is 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-5-(4-nitrophenyl)triazole-4-carboxamide.

Molecular Properties

• Compound Name: 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-5-(4-nitrophenyl)triazole-4-carboxamide
• PubChem CID: 135580226
• Molecular Formula: C20H17N9O7
• Molecular Weight: 495.41 g/mol
• Exact Mass: 495.13
• IUPAC Name: 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-5-(4-nitrophenyl)triazole-4-carboxamide
• SMILES: COc1cc(/C=N/NC(=O)c2nnn(-c3nonc3N)c2-c2ccc([N+](=O)[O-])cc2)cc(OC)c1O
• InChI: InChI=1S/C20H17N9O7/c1-34-13-7-10(8-14(35-2)17(13)30)9-22-24-20(31)15-16(11-3-5-12(6-4-11)29(32)33)28(27-23-15)19-18(21)25-36-26-19/h3-9,30H,1-2H3,(H2,21,25)(H,24,31)/b22-9+
• InChIKey: QGLAKOQRXSYKNI-LSFURLLWSA-N
• XLogP: 1.29
• TPSA: 218.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.41
LogP ≤ 5	1.29
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', '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)-N-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-5-(4-nitrophenyl)triazole-4-carboxamide?

The IUPAC name of 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-5-(4-nitrophenyl)triazole-4-carboxamide (CID 135580226) is 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-5-(4-nitrophenyl)triazole-4-carboxamide.

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

The canonical SMILES for 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-5-(4-nitrophenyl)triazole-4-carboxamide is COc1cc(/C=N/NC(=O)c2nnn(-c3nonc3N)c2-c2ccc([N+](=O)[O-])cc2)cc(OC)c1O.

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

The InChIKey is QGLAKOQRXSYKNI-LSFURLLWSA-N. The full InChI is InChI=1S/C20H17N9O7/c1-34-13-7-10(8-14(35-2)17(13)30)9-22-24-20(31)15-16(11-3-5-12(6-4-11)29(32)33)28(27-23-15)19-18(21)25-36-26-19/h3-9,30H,1-2H3,(H2,21,25)(H,24,31)/b22-9+.

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

1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-5-(4-nitrophenyl)triazole-4-carboxamide has a molecular weight of 495.41 g/mol, XLogP of 1.29, 8 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-5-(4-nitrophenyl)triazole-4-carboxamide is sourced from PubChem (CID 135580226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).