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

C23H24N8O4 — CID 6224301

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

1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-1-phenoxypropan-2-ylideneamino]-5-(4-propoxyphenyl)triazole-4-carboxamide (PubChem CID 6224301) has the molecular formula C23H24N8O4 and a molecular weight of 476.50 g/mol. Its IUPAC name is 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-1-phenoxypropan-2-ylideneamino]-5-(4-propoxyphenyl)triazole-4-carboxamide.

Molecular Properties

• Compound Name: 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-1-phenoxypropan-2-ylideneamino]-5-(4-propoxyphenyl)triazole-4-carboxamide
• PubChem CID: 6224301
• Molecular Formula: C23H24N8O4
• Molecular Weight: 476.50 g/mol
• Exact Mass: 476.19
• IUPAC Name: 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-1-phenoxypropan-2-ylideneamino]-5-(4-propoxyphenyl)triazole-4-carboxamide
• SMILES: CCCOc1ccc(-c2c(C(=O)N/N=C(/C)COc3ccccc3)nnn2-c2nonc2N)cc1
• InChI: InChI=1S/C23H24N8O4/c1-3-13-33-18-11-9-16(10-12-18)20-19(26-30-31(20)22-21(24)28-35-29-22)23(32)27-25-15(2)14-34-17-7-5-4-6-8-17/h4-12H,3,13-14H2,1-2H3,(H2,24,28)(H,27,32)/b25-15-
• InChIKey: NEWPZTZNGAJILM-MYYYXRDXSA-N
• XLogP: 2.87
• TPSA: 155.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	476.50
LogP ≤ 5	2.87
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-[(Z)-1-phenoxypropan-2-ylideneamino]-5-(4-propoxyphenyl)triazole-4-carboxamide?

The IUPAC name of 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-1-phenoxypropan-2-ylideneamino]-5-(4-propoxyphenyl)triazole-4-carboxamide (CID 6224301) is 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-1-phenoxypropan-2-ylideneamino]-5-(4-propoxyphenyl)triazole-4-carboxamide.

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

The canonical SMILES for 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-1-phenoxypropan-2-ylideneamino]-5-(4-propoxyphenyl)triazole-4-carboxamide is CCCOc1ccc(-c2c(C(=O)N/N=C(/C)COc3ccccc3)nnn2-c2nonc2N)cc1.

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

The InChIKey is NEWPZTZNGAJILM-MYYYXRDXSA-N. The full InChI is InChI=1S/C23H24N8O4/c1-3-13-33-18-11-9-16(10-12-18)20-19(26-30-31(20)22-21(24)28-35-29-22)23(32)27-25-15(2)14-34-17-7-5-4-6-8-17/h4-12H,3,13-14H2,1-2H3,(H2,24,28)(H,27,32)/b25-15-.

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

1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-1-phenoxypropan-2-ylideneamino]-5-(4-propoxyphenyl)triazole-4-carboxamide has a molecular weight of 476.50 g/mol, XLogP of 2.87, 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-[(Z)-1-phenoxypropan-2-ylideneamino]-5-(4-propoxyphenyl)triazole-4-carboxamide is sourced from PubChem (CID 6224301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).