1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[1-(2-methoxyphenyl)propan-2-ylideneamino]-5-(4-propoxyphenyl)triazole-4-carboxamide

C24H26N8O4 — CID 4860095

About 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[1-(2-methoxyphenyl)propan-2-ylideneamino]-5-(4-propoxyphenyl)triazole-4-carboxamide

1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[1-(2-methoxyphenyl)propan-2-ylideneamino]-5-(4-propoxyphenyl)triazole-4-carboxamide (PubChem CID 4860095) has the molecular formula C24H26N8O4 and a molecular weight of 490.52 g/mol. Its IUPAC name is 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[1-(2-methoxyphenyl)propan-2-ylideneamino]-5-(4-propoxyphenyl)triazole-4-carboxamide.

Molecular Properties

• Compound Name: 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[1-(2-methoxyphenyl)propan-2-ylideneamino]-5-(4-propoxyphenyl)triazole-4-carboxamide
• PubChem CID: 4860095
• Molecular Formula: C24H26N8O4
• Molecular Weight: 490.52 g/mol
• Exact Mass: 490.21
• IUPAC Name: 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[1-(2-methoxyphenyl)propan-2-ylideneamino]-5-(4-propoxyphenyl)triazole-4-carboxamide
• SMILES: CCCOc1ccc(-c2c(C(=O)NN=C(C)Cc3ccccc3OC)nnn2-c2nonc2N)cc1
• InChI: InChI=1S/C24H26N8O4/c1-4-13-35-18-11-9-16(10-12-18)21-20(27-31-32(21)23-22(25)29-36-30-23)24(33)28-26-15(2)14-17-7-5-6-8-19(17)34-3/h5-12H,4,13-14H2,1-3H3,(H2,25,29)(H,28,33)
• InChIKey: HTPUYLCZSPZSHT-UHFFFAOYSA-N
• XLogP: 3.05
• TPSA: 155.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.52
LogP ≤ 5	3.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

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-(2-methoxyphenyl)propan-2-ylideneamino]-5-(4-propoxyphenyl)triazole-4-carboxamide?

The IUPAC name of 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[1-(2-methoxyphenyl)propan-2-ylideneamino]-5-(4-propoxyphenyl)triazole-4-carboxamide (CID 4860095) is 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[1-(2-methoxyphenyl)propan-2-ylideneamino]-5-(4-propoxyphenyl)triazole-4-carboxamide.

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

The canonical SMILES for 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[1-(2-methoxyphenyl)propan-2-ylideneamino]-5-(4-propoxyphenyl)triazole-4-carboxamide is CCCOc1ccc(-c2c(C(=O)NN=C(C)Cc3ccccc3OC)nnn2-c2nonc2N)cc1.

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

The InChIKey is HTPUYLCZSPZSHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N8O4/c1-4-13-35-18-11-9-16(10-12-18)21-20(27-31-32(21)23-22(25)29-36-30-23)24(33)28-26-15(2)14-17-7-5-6-8-19(17)34-3/h5-12H,4,13-14H2,1-3H3,(H2,25,29)(H,28,33).

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

1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[1-(2-methoxyphenyl)propan-2-ylideneamino]-5-(4-propoxyphenyl)triazole-4-carboxamide has a molecular weight of 490.52 g/mol, XLogP of 3.05, 10 rotatable bonds, 2 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)-N-[1-(2-methoxyphenyl)propan-2-ylideneamino]-5-(4-propoxyphenyl)triazole-4-carboxamide is sourced from PubChem (CID 4860095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).