1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[1-(4-ethoxy-3-methoxyphenyl)ethylideneamino]-5-(4-ethoxyphenyl)triazole-4-carboxamide

C24H26N8O5 — CID 3717927

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

1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[1-(4-ethoxy-3-methoxyphenyl)ethylideneamino]-5-(4-ethoxyphenyl)triazole-4-carboxamide (PubChem CID 3717927) has the molecular formula C24H26N8O5 and a molecular weight of 506.52 g/mol. Its IUPAC name is 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[1-(4-ethoxy-3-methoxyphenyl)ethylideneamino]-5-(4-ethoxyphenyl)triazole-4-carboxamide.

Molecular Properties

• Compound Name: 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[1-(4-ethoxy-3-methoxyphenyl)ethylideneamino]-5-(4-ethoxyphenyl)triazole-4-carboxamide
• PubChem CID: 3717927
• Molecular Formula: C24H26N8O5
• Molecular Weight: 506.52 g/mol
• Exact Mass: 506.20
• IUPAC Name: 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[1-(4-ethoxy-3-methoxyphenyl)ethylideneamino]-5-(4-ethoxyphenyl)triazole-4-carboxamide
• SMILES: CCOc1ccc(-c2c(C(=O)NN=C(C)c3ccc(OCC)c(OC)c3)nnn2-c2nonc2N)cc1
• InChI: InChI=1S/C24H26N8O5/c1-5-35-17-10-7-15(8-11-17)21-20(27-31-32(21)23-22(25)29-37-30-23)24(33)28-26-14(3)16-9-12-18(36-6-2)19(13-16)34-4/h7-13H,5-6H2,1-4H3,(H2,25,29)(H,28,33)
• InChIKey: SZMUDKHTFZLYCB-UHFFFAOYSA-N
• XLogP: 2.86
• TPSA: 164.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.52
LogP ≤ 5	2.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

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)-N-[1-(4-ethoxy-3-methoxyphenyl)ethylideneamino]-5-(4-ethoxyphenyl)triazole-4-carboxamide?

The IUPAC name of 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[1-(4-ethoxy-3-methoxyphenyl)ethylideneamino]-5-(4-ethoxyphenyl)triazole-4-carboxamide (CID 3717927) is 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[1-(4-ethoxy-3-methoxyphenyl)ethylideneamino]-5-(4-ethoxyphenyl)triazole-4-carboxamide.

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

The canonical SMILES for 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[1-(4-ethoxy-3-methoxyphenyl)ethylideneamino]-5-(4-ethoxyphenyl)triazole-4-carboxamide is CCOc1ccc(-c2c(C(=O)NN=C(C)c3ccc(OCC)c(OC)c3)nnn2-c2nonc2N)cc1.

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

The InChIKey is SZMUDKHTFZLYCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N8O5/c1-5-35-17-10-7-15(8-11-17)21-20(27-31-32(21)23-22(25)29-37-30-23)24(33)28-26-14(3)16-9-12-18(36-6-2)19(13-16)34-4/h7-13H,5-6H2,1-4H3,(H2,25,29)(H,28,33).

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

1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[1-(4-ethoxy-3-methoxyphenyl)ethylideneamino]-5-(4-ethoxyphenyl)triazole-4-carboxamide has a molecular weight of 506.52 g/mol, XLogP of 2.86, 10 rotatable bonds, 2 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-[1-(4-ethoxy-3-methoxyphenyl)ethylideneamino]-5-(4-ethoxyphenyl)triazole-4-carboxamide is sourced from PubChem (CID 3717927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).