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

C14H14BrFN8O3 — CID 166634432

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

N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[2-[4-(hydroxymethyl)triazol-1-yl]ethylamino]-1,2,5-oxadiazole-3-carboximidamide (PubChem CID 166634432) has the molecular formula C14H14BrFN8O3 and a molecular weight of 441.22 g/mol. Its IUPAC name is N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[2-[4-(hydroxymethyl)triazol-1-yl]ethylamino]-1,2,5-oxadiazole-3-carboximidamide.

Molecular Properties

• Compound Name: N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[2-[4-(hydroxymethyl)triazol-1-yl]ethylamino]-1,2,5-oxadiazole-3-carboximidamide
• PubChem CID: 166634432
• Molecular Formula: C14H14BrFN8O3
• Molecular Weight: 441.22 g/mol
• Exact Mass: 440.04
• IUPAC Name: N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[2-[4-(hydroxymethyl)triazol-1-yl]ethylamino]-1,2,5-oxadiazole-3-carboximidamide
• SMILES: OCc1cn(CCNc2nonc2/C(=N/c2ccc(F)c(Br)c2)NO)nn1
• InChI: InChI=1S/C14H14BrFN8O3/c15-10-5-8(1-2-11(10)16)18-14(20-26)12-13(22-27-21-12)17-3-4-24-6-9(7-25)19-23-24/h1-2,5-6,25-26H,3-4,7H2,(H,17,22)(H,18,20)
• InChIKey: QAIZRHXQMNGPHM-UHFFFAOYSA-N
• XLogP: 1.22
• TPSA: 146.51 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	441.22
LogP ≤ 5	1.22
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-(hydroxymethyl)triazol-1-yl]ethylamino]-1,2,5-oxadiazole-3-carboximidamide?

The IUPAC name of N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[2-[4-(hydroxymethyl)triazol-1-yl]ethylamino]-1,2,5-oxadiazole-3-carboximidamide (CID 166634432) is N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[2-[4-(hydroxymethyl)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-(hydroxymethyl)triazol-1-yl]ethylamino]-1,2,5-oxadiazole-3-carboximidamide?

The canonical SMILES for N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[2-[4-(hydroxymethyl)triazol-1-yl]ethylamino]-1,2,5-oxadiazole-3-carboximidamide is OCc1cn(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-(hydroxymethyl)triazol-1-yl]ethylamino]-1,2,5-oxadiazole-3-carboximidamide?

The InChIKey is QAIZRHXQMNGPHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrFN8O3/c15-10-5-8(1-2-11(10)16)18-14(20-26)12-13(22-27-21-12)17-3-4-24-6-9(7-25)19-23-24/h1-2,5-6,25-26H,3-4,7H2,(H,17,22)(H,18,20).

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

N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[2-[4-(hydroxymethyl)triazol-1-yl]ethylamino]-1,2,5-oxadiazole-3-carboximidamide has a molecular weight of 441.22 g/mol, XLogP of 1.22, 7 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-(hydroxymethyl)triazol-1-yl]ethylamino]-1,2,5-oxadiazole-3-carboximidamide is sourced from PubChem (CID 166634432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).