N'-(4-fluorophenyl)-N-hydroxy-4-[2-[4-(2-hydroxyethoxymethyl)triazol-1-yl]ethylamino]-1,2,5-oxadiazole-3-carboximidamide

C16H19FN8O4 — CID 151884360

About N'-(4-fluorophenyl)-N-hydroxy-4-[2-[4-(2-hydroxyethoxymethyl)triazol-1-yl]ethylamino]-1,2,5-oxadiazole-3-carboximidamide

N'-(4-fluorophenyl)-N-hydroxy-4-[2-[4-(2-hydroxyethoxymethyl)triazol-1-yl]ethylamino]-1,2,5-oxadiazole-3-carboximidamide (PubChem CID 151884360) has the molecular formula C16H19FN8O4 and a molecular weight of 406.38 g/mol. Its IUPAC name is N'-(4-fluorophenyl)-N-hydroxy-4-[2-[4-(2-hydroxyethoxymethyl)triazol-1-yl]ethylamino]-1,2,5-oxadiazole-3-carboximidamide.

Molecular Properties

• Compound Name: N'-(4-fluorophenyl)-N-hydroxy-4-[2-[4-(2-hydroxyethoxymethyl)triazol-1-yl]ethylamino]-1,2,5-oxadiazole-3-carboximidamide
• PubChem CID: 151884360
• Molecular Formula: C16H19FN8O4
• Molecular Weight: 406.38 g/mol
• Exact Mass: 406.15
• IUPAC Name: N'-(4-fluorophenyl)-N-hydroxy-4-[2-[4-(2-hydroxyethoxymethyl)triazol-1-yl]ethylamino]-1,2,5-oxadiazole-3-carboximidamide
• SMILES: OCCOCc1cn(CCNc2nonc2/C(=N/c2ccc(F)cc2)NO)nn1
• InChI: InChI=1S/C16H19FN8O4/c17-11-1-3-12(4-2-11)19-16(21-27)14-15(23-29-22-14)18-5-6-25-9-13(20-24-25)10-28-8-7-26/h1-4,9,26-27H,5-8,10H2,(H,18,23)(H,19,21)
• InChIKey: SPJUSECQVWLGOJ-UHFFFAOYSA-N
• XLogP: 0.48
• TPSA: 155.74 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	406.38
LogP ≤ 5	0.48
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N'-(4-fluorophenyl)-N-hydroxy-4-[2-[4-(2-hydroxyethoxymethyl)triazol-1-yl]ethylamino]-1,2,5-oxadiazole-3-carboximidamide?

The IUPAC name of N'-(4-fluorophenyl)-N-hydroxy-4-[2-[4-(2-hydroxyethoxymethyl)triazol-1-yl]ethylamino]-1,2,5-oxadiazole-3-carboximidamide (CID 151884360) is N'-(4-fluorophenyl)-N-hydroxy-4-[2-[4-(2-hydroxyethoxymethyl)triazol-1-yl]ethylamino]-1,2,5-oxadiazole-3-carboximidamide.

What is the SMILES notation for N'-(4-fluorophenyl)-N-hydroxy-4-[2-[4-(2-hydroxyethoxymethyl)triazol-1-yl]ethylamino]-1,2,5-oxadiazole-3-carboximidamide?

The canonical SMILES for N'-(4-fluorophenyl)-N-hydroxy-4-[2-[4-(2-hydroxyethoxymethyl)triazol-1-yl]ethylamino]-1,2,5-oxadiazole-3-carboximidamide is OCCOCc1cn(CCNc2nonc2/C(=N/c2ccc(F)cc2)NO)nn1.

What is the InChIKey of N'-(4-fluorophenyl)-N-hydroxy-4-[2-[4-(2-hydroxyethoxymethyl)triazol-1-yl]ethylamino]-1,2,5-oxadiazole-3-carboximidamide?

The InChIKey is SPJUSECQVWLGOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19FN8O4/c17-11-1-3-12(4-2-11)19-16(21-27)14-15(23-29-22-14)18-5-6-25-9-13(20-24-25)10-28-8-7-26/h1-4,9,26-27H,5-8,10H2,(H,18,23)(H,19,21).

What are the key properties of N'-(4-fluorophenyl)-N-hydroxy-4-[2-[4-(2-hydroxyethoxymethyl)triazol-1-yl]ethylamino]-1,2,5-oxadiazole-3-carboximidamide?

N'-(4-fluorophenyl)-N-hydroxy-4-[2-[4-(2-hydroxyethoxymethyl)triazol-1-yl]ethylamino]-1,2,5-oxadiazole-3-carboximidamide has a molecular weight of 406.38 g/mol, XLogP of 0.48, 10 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N'-(4-fluorophenyl)-N-hydroxy-4-[2-[4-(2-hydroxyethoxymethyl)triazol-1-yl]ethylamino]-1,2,5-oxadiazole-3-carboximidamide is sourced from PubChem (CID 151884360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).