3-(5-bromofuran-2-yl)-5-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]-1,2,4-oxadiazole

C12H12BrN5O2 — CID 138007040

IUPAC3-(5-bromofuran-2-yl)-5-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]-1,2,4-oxadiazole
SMILESCC(C)n1cnnc1Cc1nc(-c2ccc(Br)o2)no1
InChIInChI=1S/C12H12BrN5O2/c1-7(2)18-6-14-16-10(18)5-11-15-12(17-20-11)8-3-4-9(13)19-8/h3-4,6-7H,5H2,1-2H3
InChIKeyAGLGFFFCFXOMNK-UHFFFAOYSA-N
MW338.17 g/mol
LogP2.86
Rot. Bonds4

About 3-(5-bromofuran-2-yl)-5-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]-1,2,4-oxadiazole

3-(5-bromofuran-2-yl)-5-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]-1,2,4-oxadiazole (PubChem CID 138007040) has the molecular formula C12H12BrN5O2 and a molecular weight of 338.17 g/mol. Its IUPAC name is 3-(5-bromofuran-2-yl)-5-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(5-bromofuran-2-yl)-5-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]-1,2,4-oxadiazole
PubChem CID138007040
Molecular FormulaC12H12BrN5O2
Molecular Weight338.17 g/mol
Exact Mass337.02
IUPAC Name3-(5-bromofuran-2-yl)-5-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]-1,2,4-oxadiazole
SMILESCC(C)n1cnnc1Cc1nc(-c2ccc(Br)o2)no1
InChIInChI=1S/C12H12BrN5O2/c1-7(2)18-6-14-16-10(18)5-11-15-12(17-20-11)8-3-4-9(13)19-8/h3-4,6-7H,5H2,1-2H3
InChIKeyAGLGFFFCFXOMNK-UHFFFAOYSA-N
XLogP2.86
TPSA82.77 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.17
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(5-bromofuran-2-yl)-5-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]-1,2,4-oxadiazole?
The IUPAC name of 3-(5-bromofuran-2-yl)-5-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]-1,2,4-oxadiazole (CID 138007040) is 3-(5-bromofuran-2-yl)-5-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-(5-bromofuran-2-yl)-5-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]-1,2,4-oxadiazole?
The canonical SMILES for 3-(5-bromofuran-2-yl)-5-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]-1,2,4-oxadiazole is CC(C)n1cnnc1Cc1nc(-c2ccc(Br)o2)no1.
What is the InChIKey of 3-(5-bromofuran-2-yl)-5-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]-1,2,4-oxadiazole?
The InChIKey is AGLGFFFCFXOMNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrN5O2/c1-7(2)18-6-14-16-10(18)5-11-15-12(17-20-11)8-3-4-9(13)19-8/h3-4,6-7H,5H2,1-2H3.
What are the key properties of 3-(5-bromofuran-2-yl)-5-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]-1,2,4-oxadiazole?
3-(5-bromofuran-2-yl)-5-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]-1,2,4-oxadiazole has a molecular weight of 338.17 g/mol, XLogP of 2.86, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-bromofuran-2-yl)-5-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]-1,2,4-oxadiazole is sourced from PubChem (CID 138007040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).