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

C23H23N9O4 — CID 5146894

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

1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(2,3-dihydroindol-1-ylmethyl)-N-[1-(4-hydroxy-3-methoxyphenyl)ethylideneamino]triazole-4-carboxamide (PubChem CID 5146894) has the molecular formula C23H23N9O4 and a molecular weight of 489.50 g/mol. Its IUPAC name is 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(2,3-dihydroindol-1-ylmethyl)-N-[1-(4-hydroxy-3-methoxyphenyl)ethylideneamino]triazole-4-carboxamide.

Molecular Properties

• Compound Name: 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(2,3-dihydroindol-1-ylmethyl)-N-[1-(4-hydroxy-3-methoxyphenyl)ethylideneamino]triazole-4-carboxamide
• PubChem CID: 5146894
• Molecular Formula: C23H23N9O4
• Molecular Weight: 489.50 g/mol
• Exact Mass: 489.19
• IUPAC Name: 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(2,3-dihydroindol-1-ylmethyl)-N-[1-(4-hydroxy-3-methoxyphenyl)ethylideneamino]triazole-4-carboxamide
• SMILES: COc1cc(C(C)=NNC(=O)c2nnn(-c3nonc3N)c2CN2CCc3ccccc32)ccc1O
• InChI: InChI=1S/C23H23N9O4/c1-13(15-7-8-18(33)19(11-15)35-2)25-27-23(34)20-17(32(30-26-20)22-21(24)28-36-29-22)12-31-10-9-14-5-3-4-6-16(14)31/h3-8,11,33H,9-10,12H2,1-2H3,(H2,24,28)(H,27,34)
• InChIKey: RRZLAIQOSORWGZ-UHFFFAOYSA-N
• XLogP: 1.66
• TPSA: 169.81 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	489.50
LogP ≤ 5	1.66
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-(2,3-dihydroindol-1-ylmethyl)-N-[1-(4-hydroxy-3-methoxyphenyl)ethylideneamino]triazole-4-carboxamide?

The IUPAC name of 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(2,3-dihydroindol-1-ylmethyl)-N-[1-(4-hydroxy-3-methoxyphenyl)ethylideneamino]triazole-4-carboxamide (CID 5146894) is 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(2,3-dihydroindol-1-ylmethyl)-N-[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-(2,3-dihydroindol-1-ylmethyl)-N-[1-(4-hydroxy-3-methoxyphenyl)ethylideneamino]triazole-4-carboxamide?

The canonical SMILES for 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(2,3-dihydroindol-1-ylmethyl)-N-[1-(4-hydroxy-3-methoxyphenyl)ethylideneamino]triazole-4-carboxamide is COc1cc(C(C)=NNC(=O)c2nnn(-c3nonc3N)c2CN2CCc3ccccc32)ccc1O.

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

The InChIKey is RRZLAIQOSORWGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N9O4/c1-13(15-7-8-18(33)19(11-15)35-2)25-27-23(34)20-17(32(30-26-20)22-21(24)28-36-29-22)12-31-10-9-14-5-3-4-6-16(14)31/h3-8,11,33H,9-10,12H2,1-2H3,(H2,24,28)(H,27,34).

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

1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(2,3-dihydroindol-1-ylmethyl)-N-[1-(4-hydroxy-3-methoxyphenyl)ethylideneamino]triazole-4-carboxamide has a molecular weight of 489.50 g/mol, XLogP of 1.66, 7 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-(2,3-dihydroindol-1-ylmethyl)-N-[1-(4-hydroxy-3-methoxyphenyl)ethylideneamino]triazole-4-carboxamide is sourced from PubChem (CID 5146894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).