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

C17H20BrFN8O2 — CID 166636115

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

N'-(3-bromo-4-fluorophenyl)-4-[2-(4-butyltriazol-1-yl)ethylamino]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide (PubChem CID 166636115) has the molecular formula C17H20BrFN8O2 and a molecular weight of 467.30 g/mol. Its IUPAC name is N'-(3-bromo-4-fluorophenyl)-4-[2-(4-butyltriazol-1-yl)ethylamino]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide.

Molecular Properties

• Compound Name: N'-(3-bromo-4-fluorophenyl)-4-[2-(4-butyltriazol-1-yl)ethylamino]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide
• PubChem CID: 166636115
• Molecular Formula: C17H20BrFN8O2
• Molecular Weight: 467.30 g/mol
• Exact Mass: 466.09
• IUPAC Name: N'-(3-bromo-4-fluorophenyl)-4-[2-(4-butyltriazol-1-yl)ethylamino]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide
• SMILES: CCCCc1cn(CCNc2nonc2/C(=N/c2ccc(F)c(Br)c2)NO)nn1
• InChI: InChI=1S/C17H20BrFN8O2/c1-2-3-4-12-10-27(26-22-12)8-7-20-16-15(24-29-25-16)17(23-28)21-11-5-6-14(19)13(18)9-11/h5-6,9-10,28H,2-4,7-8H2,1H3,(H,20,25)(H,21,23)
• InChIKey: MFTFSIBMQZESTC-UHFFFAOYSA-N
• XLogP: 3.07
• TPSA: 126.28 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	467.30
LogP ≤ 5	3.07
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

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)-4-[2-(4-butyltriazol-1-yl)ethylamino]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide?

The IUPAC name of N'-(3-bromo-4-fluorophenyl)-4-[2-(4-butyltriazol-1-yl)ethylamino]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide (CID 166636115) is N'-(3-bromo-4-fluorophenyl)-4-[2-(4-butyltriazol-1-yl)ethylamino]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide.

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

The canonical SMILES for N'-(3-bromo-4-fluorophenyl)-4-[2-(4-butyltriazol-1-yl)ethylamino]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide is CCCCc1cn(CCNc2nonc2/C(=N/c2ccc(F)c(Br)c2)NO)nn1.

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

The InChIKey is MFTFSIBMQZESTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BrFN8O2/c1-2-3-4-12-10-27(26-22-12)8-7-20-16-15(24-29-25-16)17(23-28)21-11-5-6-14(19)13(18)9-11/h5-6,9-10,28H,2-4,7-8H2,1H3,(H,20,25)(H,21,23).

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

N'-(3-bromo-4-fluorophenyl)-4-[2-(4-butyltriazol-1-yl)ethylamino]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide has a molecular weight of 467.30 g/mol, XLogP of 3.07, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N'-(3-bromo-4-fluorophenyl)-4-[2-(4-butyltriazol-1-yl)ethylamino]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide is sourced from PubChem (CID 166636115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).