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

C17H20BrFN8O3 — CID 166627951

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

N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[2-[4-(2-hydroxybutan-2-yl)triazol-1-yl]ethylamino]-1,2,5-oxadiazole-3-carboximidamide (PubChem CID 166627951) has the molecular formula C17H20BrFN8O3 and a molecular weight of 483.30 g/mol. Its IUPAC name is N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[2-[4-(2-hydroxybutan-2-yl)triazol-1-yl]ethylamino]-1,2,5-oxadiazole-3-carboximidamide.

Molecular Properties

• Compound Name: N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[2-[4-(2-hydroxybutan-2-yl)triazol-1-yl]ethylamino]-1,2,5-oxadiazole-3-carboximidamide
• PubChem CID: 166627951
• Molecular Formula: C17H20BrFN8O3
• Molecular Weight: 483.30 g/mol
• Exact Mass: 482.08
• IUPAC Name: N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[2-[4-(2-hydroxybutan-2-yl)triazol-1-yl]ethylamino]-1,2,5-oxadiazole-3-carboximidamide
• SMILES: CCC(C)(O)c1cn(CCNc2nonc2/C(=N/c2ccc(F)c(Br)c2)NO)nn1
• InChI: InChI=1S/C17H20BrFN8O3/c1-3-17(2,28)13-9-27(26-22-13)7-6-20-15-14(24-30-25-15)16(23-29)21-10-4-5-12(19)11(18)8-10/h4-5,8-9,28-29H,3,6-7H2,1-2H3,(H,20,25)(H,21,23)
• InChIKey: XUKYDBZWZFCDMX-UHFFFAOYSA-N
• XLogP: 2.35
• TPSA: 146.51 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	483.30
LogP ≤ 5	2.35
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'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'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[2-[4-(2-hydroxybutan-2-yl)triazol-1-yl]ethylamino]-1,2,5-oxadiazole-3-carboximidamide?

The IUPAC name of N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[2-[4-(2-hydroxybutan-2-yl)triazol-1-yl]ethylamino]-1,2,5-oxadiazole-3-carboximidamide (CID 166627951) is N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[2-[4-(2-hydroxybutan-2-yl)triazol-1-yl]ethylamino]-1,2,5-oxadiazole-3-carboximidamide.

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

The canonical SMILES for N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[2-[4-(2-hydroxybutan-2-yl)triazol-1-yl]ethylamino]-1,2,5-oxadiazole-3-carboximidamide is CCC(C)(O)c1cn(CCNc2nonc2/C(=N/c2ccc(F)c(Br)c2)NO)nn1.

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

The InChIKey is XUKYDBZWZFCDMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BrFN8O3/c1-3-17(2,28)13-9-27(26-22-13)7-6-20-15-14(24-30-25-15)16(23-29)21-10-4-5-12(19)11(18)8-10/h4-5,8-9,28-29H,3,6-7H2,1-2H3,(H,20,25)(H,21,23).

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

N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[2-[4-(2-hydroxybutan-2-yl)triazol-1-yl]ethylamino]-1,2,5-oxadiazole-3-carboximidamide has a molecular weight of 483.30 g/mol, XLogP of 2.35, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[2-[4-(2-hydroxybutan-2-yl)triazol-1-yl]ethylamino]-1,2,5-oxadiazole-3-carboximidamide is sourced from PubChem (CID 166627951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).