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

C22H21FN8O3 — CID 2045316

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

1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[[2-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-5-propyltriazole-4-carboxamide (PubChem CID 2045316) has the molecular formula C22H21FN8O3 and a molecular weight of 464.46 g/mol. Its IUPAC name is 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[[2-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-5-propyltriazole-4-carboxamide.

Molecular Properties

• Compound Name: 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[[2-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-5-propyltriazole-4-carboxamide
• PubChem CID: 2045316
• Molecular Formula: C22H21FN8O3
• Molecular Weight: 464.46 g/mol
• Exact Mass: 464.17
• IUPAC Name: 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[[2-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-5-propyltriazole-4-carboxamide
• SMILES: CCCc1c(C(=O)NN=Cc2ccccc2OCc2ccc(F)cc2)nnn1-c1nonc1N
• InChI: InChI=1S/C22H21FN8O3/c1-2-5-17-19(26-30-31(17)21-20(24)28-34-29-21)22(32)27-25-12-15-6-3-4-7-18(15)33-13-14-8-10-16(23)11-9-14/h3-4,6-12H,2,5,13H2,1H3,(H2,24,28)(H,27,32)
• InChIKey: AOLSJUJKMUSBGS-UHFFFAOYSA-N
• XLogP: 2.67
• TPSA: 146.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	464.46
LogP ≤ 5	2.67
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 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[[2-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-5-propyltriazole-4-carboxamide?

The IUPAC name of 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[[2-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-5-propyltriazole-4-carboxamide (CID 2045316) is 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[[2-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-5-propyltriazole-4-carboxamide.

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

The canonical SMILES for 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[[2-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-5-propyltriazole-4-carboxamide is CCCc1c(C(=O)NN=Cc2ccccc2OCc2ccc(F)cc2)nnn1-c1nonc1N.

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

The InChIKey is AOLSJUJKMUSBGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN8O3/c1-2-5-17-19(26-30-31(17)21-20(24)28-34-29-21)22(32)27-25-12-15-6-3-4-7-18(15)33-13-14-8-10-16(23)11-9-14/h3-4,6-12H,2,5,13H2,1H3,(H2,24,28)(H,27,32).

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

1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[[2-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-5-propyltriazole-4-carboxamide has a molecular weight of 464.46 g/mol, XLogP of 2.67, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[[2-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-5-propyltriazole-4-carboxamide is sourced from PubChem (CID 2045316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).