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

C12H9BrFN7O3S — CID 137223165

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

N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methylsulfanyl]-1,2,5-oxadiazole-3-carboximidamide (PubChem CID 137223165) has the molecular formula C12H9BrFN7O3S and a molecular weight of 430.22 g/mol. Its IUPAC name is N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methylsulfanyl]-1,2,5-oxadiazole-3-carboximidamide.

Molecular Properties

• Compound Name: N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methylsulfanyl]-1,2,5-oxadiazole-3-carboximidamide
• PubChem CID: 137223165
• Molecular Formula: C12H9BrFN7O3S
• Molecular Weight: 430.22 g/mol
• Exact Mass: 428.97
• IUPAC Name: N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methylsulfanyl]-1,2,5-oxadiazole-3-carboximidamide
• SMILES: O=c1[nH]nc(CSc2nonc2/C(=N/c2ccc(F)c(Br)c2)NO)[nH]1
• InChI: InChI=1S/C12H9BrFN7O3S/c13-6-3-5(1-2-7(6)14)15-10(19-23)9-11(21-24-20-9)25-4-8-16-12(22)18-17-8/h1-3,23H,4H2,(H,15,19)(H2,16,17,18,22)
• InChIKey: LLRPELUGMSNEEP-UHFFFAOYSA-N
• XLogP: 1.73
• TPSA: 145.08 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	430.22
LogP ≤ 5	1.73
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

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-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methylsulfanyl]-1,2,5-oxadiazole-3-carboximidamide?

The IUPAC name of N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methylsulfanyl]-1,2,5-oxadiazole-3-carboximidamide (CID 137223165) is N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methylsulfanyl]-1,2,5-oxadiazole-3-carboximidamide.

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

The canonical SMILES for N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methylsulfanyl]-1,2,5-oxadiazole-3-carboximidamide is O=c1[nH]nc(CSc2nonc2/C(=N/c2ccc(F)c(Br)c2)NO)[nH]1.

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

The InChIKey is LLRPELUGMSNEEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrFN7O3S/c13-6-3-5(1-2-7(6)14)15-10(19-23)9-11(21-24-20-9)25-4-8-16-12(22)18-17-8/h1-3,23H,4H2,(H,15,19)(H2,16,17,18,22).

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

N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methylsulfanyl]-1,2,5-oxadiazole-3-carboximidamide has a molecular weight of 430.22 g/mol, XLogP of 1.73, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methylsulfanyl]-1,2,5-oxadiazole-3-carboximidamide is sourced from PubChem (CID 137223165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).