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

C13H11BrFN5O3 — CID 91092309

IUPAC4-(3-bromo-4-fluorophenyl)-3-[4-(propylamino)-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazol-5-one
SMILESCCCNc1nonc1-c1noc(=O)n1-c1ccc(F)c(Br)c1
InChIInChI=1S/C13H11BrFN5O3/c1-2-5-16-11-10(17-23-18-11)12-19-22-13(21)20(12)7-3-4-9(15)8(14)6-7/h3-4,6H,2,5H2,1H3,(H,16,18)
InChIKeyUTHTXIQOOZHTNS-UHFFFAOYSA-N
MW384.17 g/mol
LogP2.60
Rot. Bonds5

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

4-(3-bromo-4-fluorophenyl)-3-[4-(propylamino)-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazol-5-one (PubChem CID 91092309) has the molecular formula C13H11BrFN5O3 and a molecular weight of 384.17 g/mol. Its IUPAC name is 4-(3-bromo-4-fluorophenyl)-3-[4-(propylamino)-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazol-5-one.

Molecular Properties

Compound Name4-(3-bromo-4-fluorophenyl)-3-[4-(propylamino)-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazol-5-one
PubChem CID91092309
Molecular FormulaC13H11BrFN5O3
Molecular Weight384.17 g/mol
Exact Mass383.00
IUPAC Name4-(3-bromo-4-fluorophenyl)-3-[4-(propylamino)-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazol-5-one
SMILESCCCNc1nonc1-c1noc(=O)n1-c1ccc(F)c(Br)c1
InChIInChI=1S/C13H11BrFN5O3/c1-2-5-16-11-10(17-23-18-11)12-19-22-13(21)20(12)7-3-4-9(15)8(14)6-7/h3-4,6H,2,5H2,1H3,(H,16,18)
InChIKeyUTHTXIQOOZHTNS-UHFFFAOYSA-N
XLogP2.60
TPSA98.98 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.17
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-(3-bromo-4-fluorophenyl)-3-[4-(propylamino)-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazol-5-one?
The IUPAC name of 4-(3-bromo-4-fluorophenyl)-3-[4-(propylamino)-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazol-5-one (CID 91092309) is 4-(3-bromo-4-fluorophenyl)-3-[4-(propylamino)-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-(propylamino)-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazol-5-one?
The canonical SMILES for 4-(3-bromo-4-fluorophenyl)-3-[4-(propylamino)-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazol-5-one is CCCNc1nonc1-c1noc(=O)n1-c1ccc(F)c(Br)c1.
What is the InChIKey of 4-(3-bromo-4-fluorophenyl)-3-[4-(propylamino)-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazol-5-one?
The InChIKey is UTHTXIQOOZHTNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrFN5O3/c1-2-5-16-11-10(17-23-18-11)12-19-22-13(21)20(12)7-3-4-9(15)8(14)6-7/h3-4,6H,2,5H2,1H3,(H,16,18).
What are the key properties of 4-(3-bromo-4-fluorophenyl)-3-[4-(propylamino)-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazol-5-one?
4-(3-bromo-4-fluorophenyl)-3-[4-(propylamino)-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazol-5-one has a molecular weight of 384.17 g/mol, XLogP of 2.60, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-bromo-4-fluorophenyl)-3-[4-(propylamino)-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazol-5-one is sourced from PubChem (CID 91092309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).