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

C13H11BrFN5O3S — CID 129260707

IUPAC4-(3-bromo-4-fluorophenyl)-3-[4-[2-(methylamino)ethylsulfanyl]-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazol-5-one
SMILESCNCCSc1nonc1-c1noc(=O)n1-c1ccc(F)c(Br)c1
InChIInChI=1S/C13H11BrFN5O3S/c1-16-4-5-24-12-10(17-23-19-12)11-18-22-13(21)20(11)7-2-3-9(15)8(14)6-7/h2-3,6,16H,4-5H2,1H3
InChIKeyQPDSAGVLOZGEQS-UHFFFAOYSA-N
MW416.23 g/mol
LogP2.09
Rot. Bonds6

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

4-(3-bromo-4-fluorophenyl)-3-[4-[2-(methylamino)ethylsulfanyl]-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazol-5-one (PubChem CID 129260707) has the molecular formula C13H11BrFN5O3S and a molecular weight of 416.23 g/mol. Its IUPAC name is 4-(3-bromo-4-fluorophenyl)-3-[4-[2-(methylamino)ethylsulfanyl]-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazol-5-one.

Molecular Properties

Compound Name4-(3-bromo-4-fluorophenyl)-3-[4-[2-(methylamino)ethylsulfanyl]-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazol-5-one
PubChem CID129260707
Molecular FormulaC13H11BrFN5O3S
Molecular Weight416.23 g/mol
Exact Mass414.98
IUPAC Name4-(3-bromo-4-fluorophenyl)-3-[4-[2-(methylamino)ethylsulfanyl]-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazol-5-one
SMILESCNCCSc1nonc1-c1noc(=O)n1-c1ccc(F)c(Br)c1
InChIInChI=1S/C13H11BrFN5O3S/c1-16-4-5-24-12-10(17-23-19-12)11-18-22-13(21)20(11)7-2-3-9(15)8(14)6-7/h2-3,6,16H,4-5H2,1H3
InChIKeyQPDSAGVLOZGEQS-UHFFFAOYSA-N
XLogP2.09
TPSA98.98 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.23
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(3-bromo-4-fluorophenyl)-3-[4-[2-(methylamino)ethylsulfanyl]-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazol-5-one?
The IUPAC name of 4-(3-bromo-4-fluorophenyl)-3-[4-[2-(methylamino)ethylsulfanyl]-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazol-5-one (CID 129260707) is 4-(3-bromo-4-fluorophenyl)-3-[4-[2-(methylamino)ethylsulfanyl]-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazol-5-one.
What is the SMILES notation for 4-(3-bromo-4-fluorophenyl)-3-[4-[2-(methylamino)ethylsulfanyl]-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazol-5-one?
The canonical SMILES for 4-(3-bromo-4-fluorophenyl)-3-[4-[2-(methylamino)ethylsulfanyl]-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazol-5-one is CNCCSc1nonc1-c1noc(=O)n1-c1ccc(F)c(Br)c1.
What is the InChIKey of 4-(3-bromo-4-fluorophenyl)-3-[4-[2-(methylamino)ethylsulfanyl]-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazol-5-one?
The InChIKey is QPDSAGVLOZGEQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrFN5O3S/c1-16-4-5-24-12-10(17-23-19-12)11-18-22-13(21)20(11)7-2-3-9(15)8(14)6-7/h2-3,6,16H,4-5H2,1H3.
What are the key properties of 4-(3-bromo-4-fluorophenyl)-3-[4-[2-(methylamino)ethylsulfanyl]-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazol-5-one?
4-(3-bromo-4-fluorophenyl)-3-[4-[2-(methylamino)ethylsulfanyl]-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazol-5-one has a molecular weight of 416.23 g/mol, XLogP of 2.09, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-bromo-4-fluorophenyl)-3-[4-[2-(methylamino)ethylsulfanyl]-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazol-5-one is sourced from PubChem (CID 129260707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).