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

C12H9BrFN5O3 — CID 123588615

IUPAC4-(3-bromo-4-fluorophenyl)-3-[4-(ethylamino)-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazol-5-one
SMILESCCNc1nonc1-c1noc(=O)n1-c1ccc(F)c(Br)c1
InChIInChI=1S/C12H9BrFN5O3/c1-2-15-10-9(16-22-17-10)11-18-21-12(20)19(11)6-3-4-8(14)7(13)5-6/h3-5H,2H2,1H3,(H,15,17)
InChIKeyAGMVQMUYMFUDMH-UHFFFAOYSA-N
MW370.14 g/mol
LogP2.21
Rot. Bonds4

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

4-(3-bromo-4-fluorophenyl)-3-[4-(ethylamino)-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazol-5-one (PubChem CID 123588615) has the molecular formula C12H9BrFN5O3 and a molecular weight of 370.14 g/mol. Its IUPAC name is 4-(3-bromo-4-fluorophenyl)-3-[4-(ethylamino)-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazol-5-one.

Molecular Properties

Compound Name4-(3-bromo-4-fluorophenyl)-3-[4-(ethylamino)-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazol-5-one
PubChem CID123588615
Molecular FormulaC12H9BrFN5O3
Molecular Weight370.14 g/mol
Exact Mass368.99
IUPAC Name4-(3-bromo-4-fluorophenyl)-3-[4-(ethylamino)-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazol-5-one
SMILESCCNc1nonc1-c1noc(=O)n1-c1ccc(F)c(Br)c1
InChIInChI=1S/C12H9BrFN5O3/c1-2-15-10-9(16-22-17-10)11-18-21-12(20)19(11)6-3-4-8(14)7(13)5-6/h3-5H,2H2,1H3,(H,15,17)
InChIKeyAGMVQMUYMFUDMH-UHFFFAOYSA-N
XLogP2.21
TPSA98.98 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.14
LogP ≤ 52.21
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-(ethylamino)-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazol-5-one?
The IUPAC name of 4-(3-bromo-4-fluorophenyl)-3-[4-(ethylamino)-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazol-5-one (CID 123588615) is 4-(3-bromo-4-fluorophenyl)-3-[4-(ethylamino)-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-(ethylamino)-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazol-5-one?
The canonical SMILES for 4-(3-bromo-4-fluorophenyl)-3-[4-(ethylamino)-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazol-5-one is CCNc1nonc1-c1noc(=O)n1-c1ccc(F)c(Br)c1.
What is the InChIKey of 4-(3-bromo-4-fluorophenyl)-3-[4-(ethylamino)-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazol-5-one?
The InChIKey is AGMVQMUYMFUDMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrFN5O3/c1-2-15-10-9(16-22-17-10)11-18-21-12(20)19(11)6-3-4-8(14)7(13)5-6/h3-5H,2H2,1H3,(H,15,17).
What are the key properties of 4-(3-bromo-4-fluorophenyl)-3-[4-(ethylamino)-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazol-5-one?
4-(3-bromo-4-fluorophenyl)-3-[4-(ethylamino)-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazol-5-one has a molecular weight of 370.14 g/mol, XLogP of 2.21, 4 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-(ethylamino)-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazol-5-one is sourced from PubChem (CID 123588615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).