3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[1-[4-[(4-fluorophenyl)methoxy]phenyl]ethylideneamino]-5-phenyltriazole-4-carboxamide

C26H21FN8O3 — CID 3855470

About 3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[1-[4-[(4-fluorophenyl)methoxy]phenyl]ethylideneamino]-5-phenyltriazole-4-carboxamide

3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[1-[4-[(4-fluorophenyl)methoxy]phenyl]ethylideneamino]-5-phenyltriazole-4-carboxamide (PubChem CID 3855470) has the molecular formula C26H21FN8O3 and a molecular weight of 512.51 g/mol. Its IUPAC name is 3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[1-[4-[(4-fluorophenyl)methoxy]phenyl]ethylideneamino]-5-phenyltriazole-4-carboxamide.

Molecular Properties

• Compound Name: 3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[1-[4-[(4-fluorophenyl)methoxy]phenyl]ethylideneamino]-5-phenyltriazole-4-carboxamide
• PubChem CID: 3855470
• Molecular Formula: C26H21FN8O3
• Molecular Weight: 512.51 g/mol
• Exact Mass: 512.17
• IUPAC Name: 3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[1-[4-[(4-fluorophenyl)methoxy]phenyl]ethylideneamino]-5-phenyltriazole-4-carboxamide
• SMILES: CC(=NNC(=O)c1c(-c2ccccc2)nnn1-c1nonc1N)c1ccc(OCc2ccc(F)cc2)cc1
• InChI: InChI=1S/C26H21FN8O3/c1-16(18-9-13-21(14-10-18)37-15-17-7-11-20(27)12-8-17)29-31-26(36)23-22(19-5-3-2-4-6-19)30-34-35(23)25-24(28)32-38-33-25/h2-14H,15H2,1H3,(H2,28,32)(H,31,36)
• InChIKey: RMKXWRDMAVESQM-UHFFFAOYSA-N
• XLogP: 3.77
• TPSA: 146.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.51
LogP ≤ 5	3.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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 3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[1-[4-[(4-fluorophenyl)methoxy]phenyl]ethylideneamino]-5-phenyltriazole-4-carboxamide?

The IUPAC name of 3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[1-[4-[(4-fluorophenyl)methoxy]phenyl]ethylideneamino]-5-phenyltriazole-4-carboxamide (CID 3855470) is 3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[1-[4-[(4-fluorophenyl)methoxy]phenyl]ethylideneamino]-5-phenyltriazole-4-carboxamide.

What is the SMILES notation for 3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[1-[4-[(4-fluorophenyl)methoxy]phenyl]ethylideneamino]-5-phenyltriazole-4-carboxamide?

The canonical SMILES for 3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[1-[4-[(4-fluorophenyl)methoxy]phenyl]ethylideneamino]-5-phenyltriazole-4-carboxamide is CC(=NNC(=O)c1c(-c2ccccc2)nnn1-c1nonc1N)c1ccc(OCc2ccc(F)cc2)cc1.

What is the InChIKey of 3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[1-[4-[(4-fluorophenyl)methoxy]phenyl]ethylideneamino]-5-phenyltriazole-4-carboxamide?

The InChIKey is RMKXWRDMAVESQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21FN8O3/c1-16(18-9-13-21(14-10-18)37-15-17-7-11-20(27)12-8-17)29-31-26(36)23-22(19-5-3-2-4-6-19)30-34-35(23)25-24(28)32-38-33-25/h2-14H,15H2,1H3,(H2,28,32)(H,31,36).

What are the key properties of 3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[1-[4-[(4-fluorophenyl)methoxy]phenyl]ethylideneamino]-5-phenyltriazole-4-carboxamide?

3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[1-[4-[(4-fluorophenyl)methoxy]phenyl]ethylideneamino]-5-phenyltriazole-4-carboxamide has a molecular weight of 512.51 g/mol, XLogP of 3.77, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[1-[4-[(4-fluorophenyl)methoxy]phenyl]ethylideneamino]-5-phenyltriazole-4-carboxamide is sourced from PubChem (CID 3855470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).