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

C20H16Cl2N8O4 — CID 136752811

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

1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(3,4-dichlorophenyl)-N-[(Z)-1-(4-hydroxy-3-methoxyphenyl)ethylideneamino]triazole-4-carboxamide (PubChem CID 136752811) has the molecular formula C20H16Cl2N8O4 and a molecular weight of 503.31 g/mol. Its IUPAC name is 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(3,4-dichlorophenyl)-N-[(Z)-1-(4-hydroxy-3-methoxyphenyl)ethylideneamino]triazole-4-carboxamide.

Molecular Properties

• Compound Name: 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(3,4-dichlorophenyl)-N-[(Z)-1-(4-hydroxy-3-methoxyphenyl)ethylideneamino]triazole-4-carboxamide
• PubChem CID: 136752811
• Molecular Formula: C20H16Cl2N8O4
• Molecular Weight: 503.31 g/mol
• Exact Mass: 502.07
• IUPAC Name: 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(3,4-dichlorophenyl)-N-[(Z)-1-(4-hydroxy-3-methoxyphenyl)ethylideneamino]triazole-4-carboxamide
• SMILES: COc1cc(/C(C)=N\NC(=O)c2nnn(-c3nonc3N)c2-c2ccc(Cl)c(Cl)c2)ccc1O
• InChI: InChI=1S/C20H16Cl2N8O4/c1-9(10-4-6-14(31)15(8-10)33-2)24-26-20(32)16-17(11-3-5-12(21)13(22)7-11)30(29-25-16)19-18(23)27-34-28-19/h3-8,31H,1-2H3,(H2,23,27)(H,26,32)/b24-9-
• InChIKey: NOTCYAVGTSGKNH-OPVMPGTRSA-N
• XLogP: 3.07
• TPSA: 166.57 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.31
LogP ≤ 5	3.07
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

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-(3,4-dichlorophenyl)-N-[(Z)-1-(4-hydroxy-3-methoxyphenyl)ethylideneamino]triazole-4-carboxamide?

The IUPAC name of 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(3,4-dichlorophenyl)-N-[(Z)-1-(4-hydroxy-3-methoxyphenyl)ethylideneamino]triazole-4-carboxamide (CID 136752811) is 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(3,4-dichlorophenyl)-N-[(Z)-1-(4-hydroxy-3-methoxyphenyl)ethylideneamino]triazole-4-carboxamide.

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

The canonical SMILES for 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(3,4-dichlorophenyl)-N-[(Z)-1-(4-hydroxy-3-methoxyphenyl)ethylideneamino]triazole-4-carboxamide is COc1cc(/C(C)=N\NC(=O)c2nnn(-c3nonc3N)c2-c2ccc(Cl)c(Cl)c2)ccc1O.

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

The InChIKey is NOTCYAVGTSGKNH-OPVMPGTRSA-N. The full InChI is InChI=1S/C20H16Cl2N8O4/c1-9(10-4-6-14(31)15(8-10)33-2)24-26-20(32)16-17(11-3-5-12(21)13(22)7-11)30(29-25-16)19-18(23)27-34-28-19/h3-8,31H,1-2H3,(H2,23,27)(H,26,32)/b24-9-.

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

1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(3,4-dichlorophenyl)-N-[(Z)-1-(4-hydroxy-3-methoxyphenyl)ethylideneamino]triazole-4-carboxamide has a molecular weight of 503.31 g/mol, XLogP of 3.07, 6 rotatable bonds, 3 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-(3,4-dichlorophenyl)-N-[(Z)-1-(4-hydroxy-3-methoxyphenyl)ethylideneamino]triazole-4-carboxamide is sourced from PubChem (CID 136752811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).