3-[4-(2-bromoethylamino)-1,2,5-oxadiazol-3-yl]-4-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-one

C12H8Br2FN5O3 — CID 134454262

IUPAC3-[4-(2-bromoethylamino)-1,2,5-oxadiazol-3-yl]-4-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-one
SMILESO=c1onc(-c2nonc2NCCBr)n1-c1ccc(F)c(Br)c1
InChIInChI=1S/C12H8Br2FN5O3/c13-3-4-16-10-9(17-23-18-10)11-19-22-12(21)20(11)6-1-2-8(15)7(14)5-6/h1-2,5H,3-4H2,(H,16,18)
InChIKeyHJHZASNODRSGGM-UHFFFAOYSA-N
MW449.03 g/mol
LogP2.58
Rot. Bonds5

About 3-[4-(2-bromoethylamino)-1,2,5-oxadiazol-3-yl]-4-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-one

3-[4-(2-bromoethylamino)-1,2,5-oxadiazol-3-yl]-4-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-one (PubChem CID 134454262) has the molecular formula C12H8Br2FN5O3 and a molecular weight of 449.03 g/mol. Its IUPAC name is 3-[4-(2-bromoethylamino)-1,2,5-oxadiazol-3-yl]-4-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-one.

Molecular Properties

Compound Name3-[4-(2-bromoethylamino)-1,2,5-oxadiazol-3-yl]-4-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-one
PubChem CID134454262
Molecular FormulaC12H8Br2FN5O3
Molecular Weight449.03 g/mol
Exact Mass446.90
IUPAC Name3-[4-(2-bromoethylamino)-1,2,5-oxadiazol-3-yl]-4-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-one
SMILESO=c1onc(-c2nonc2NCCBr)n1-c1ccc(F)c(Br)c1
InChIInChI=1S/C12H8Br2FN5O3/c13-3-4-16-10-9(17-23-18-10)11-19-22-12(21)20(11)6-1-2-8(15)7(14)5-6/h1-2,5H,3-4H2,(H,16,18)
InChIKeyHJHZASNODRSGGM-UHFFFAOYSA-N
XLogP2.58
TPSA98.98 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.03
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-bromoethylamino)-1,2,5-oxadiazol-3-yl]-4-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-one?
The IUPAC name of 3-[4-(2-bromoethylamino)-1,2,5-oxadiazol-3-yl]-4-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-one (CID 134454262) is 3-[4-(2-bromoethylamino)-1,2,5-oxadiazol-3-yl]-4-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-one.
What is the SMILES notation for 3-[4-(2-bromoethylamino)-1,2,5-oxadiazol-3-yl]-4-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-one?
The canonical SMILES for 3-[4-(2-bromoethylamino)-1,2,5-oxadiazol-3-yl]-4-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-one is O=c1onc(-c2nonc2NCCBr)n1-c1ccc(F)c(Br)c1.
What is the InChIKey of 3-[4-(2-bromoethylamino)-1,2,5-oxadiazol-3-yl]-4-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-one?
The InChIKey is HJHZASNODRSGGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8Br2FN5O3/c13-3-4-16-10-9(17-23-18-10)11-19-22-12(21)20(11)6-1-2-8(15)7(14)5-6/h1-2,5H,3-4H2,(H,16,18).
What are the key properties of 3-[4-(2-bromoethylamino)-1,2,5-oxadiazol-3-yl]-4-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-one?
3-[4-(2-bromoethylamino)-1,2,5-oxadiazol-3-yl]-4-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-one has a molecular weight of 449.03 g/mol, XLogP of 2.58, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-bromoethylamino)-1,2,5-oxadiazol-3-yl]-4-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-one is sourced from PubChem (CID 134454262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).