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

C22H23N9O4 — CID 135651391

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

1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-1-(4-hydroxy-3-methoxyphenyl)ethylideneamino]-5-[(N-methylanilino)methyl]triazole-4-carboxamide (PubChem CID 135651391) has the molecular formula C22H23N9O4 and a molecular weight of 477.49 g/mol. Its IUPAC name is 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-1-(4-hydroxy-3-methoxyphenyl)ethylideneamino]-5-[(N-methylanilino)methyl]triazole-4-carboxamide.

Molecular Properties

• Compound Name: 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-1-(4-hydroxy-3-methoxyphenyl)ethylideneamino]-5-[(N-methylanilino)methyl]triazole-4-carboxamide
• PubChem CID: 135651391
• Molecular Formula: C22H23N9O4
• Molecular Weight: 477.49 g/mol
• Exact Mass: 477.19
• IUPAC Name: 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-1-(4-hydroxy-3-methoxyphenyl)ethylideneamino]-5-[(N-methylanilino)methyl]triazole-4-carboxamide
• SMILES: COc1cc(/C(C)=N/NC(=O)c2nnn(-c3nonc3N)c2CN(C)c2ccccc2)ccc1O
• InChI: InChI=1S/C22H23N9O4/c1-13(14-9-10-17(32)18(11-14)34-3)24-26-22(33)19-16(12-30(2)15-7-5-4-6-8-15)31(29-25-19)21-20(23)27-35-28-21/h4-11,32H,12H2,1-3H3,(H2,23,27)(H,26,33)/b24-13+
• InChIKey: HVAHFPMFGKWZKY-ZMOGYAJESA-N
• XLogP: 1.74
• TPSA: 169.81 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	477.49
LogP ≤ 5	1.74
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)-N-[(E)-1-(4-hydroxy-3-methoxyphenyl)ethylideneamino]-5-[(N-methylanilino)methyl]triazole-4-carboxamide?

The IUPAC name of 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-1-(4-hydroxy-3-methoxyphenyl)ethylideneamino]-5-[(N-methylanilino)methyl]triazole-4-carboxamide (CID 135651391) is 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-1-(4-hydroxy-3-methoxyphenyl)ethylideneamino]-5-[(N-methylanilino)methyl]triazole-4-carboxamide.

What is the SMILES notation for 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-1-(4-hydroxy-3-methoxyphenyl)ethylideneamino]-5-[(N-methylanilino)methyl]triazole-4-carboxamide?

The canonical SMILES for 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-1-(4-hydroxy-3-methoxyphenyl)ethylideneamino]-5-[(N-methylanilino)methyl]triazole-4-carboxamide is COc1cc(/C(C)=N/NC(=O)c2nnn(-c3nonc3N)c2CN(C)c2ccccc2)ccc1O.

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

The InChIKey is HVAHFPMFGKWZKY-ZMOGYAJESA-N. The full InChI is InChI=1S/C22H23N9O4/c1-13(14-9-10-17(32)18(11-14)34-3)24-26-22(33)19-16(12-30(2)15-7-5-4-6-8-15)31(29-25-19)21-20(23)27-35-28-21/h4-11,32H,12H2,1-3H3,(H2,23,27)(H,26,33)/b24-13+.

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

1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-1-(4-hydroxy-3-methoxyphenyl)ethylideneamino]-5-[(N-methylanilino)methyl]triazole-4-carboxamide has a molecular weight of 477.49 g/mol, XLogP of 1.74, 8 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)-N-[(E)-1-(4-hydroxy-3-methoxyphenyl)ethylideneamino]-5-[(N-methylanilino)methyl]triazole-4-carboxamide is sourced from PubChem (CID 135651391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).