1-[3-[(5-bromofuran-2-yl)methyl]triazol-4-yl]ethanone

C9H8BrN3O2 — CID 130566909

IUPAC1-[3-[(5-bromofuran-2-yl)methyl]triazol-4-yl]ethanone
SMILESCC(=O)c1cnnn1Cc1ccc(Br)o1
InChIInChI=1S/C9H8BrN3O2/c1-6(14)8-4-11-12-13(8)5-7-2-3-9(10)15-7/h2-4H,5H2,1H3
InChIKeyIMTONWMUDZYOKJ-UHFFFAOYSA-N
MW270.09 g/mol
LogP1.88
Rot. Bonds3

About 1-[3-[(5-bromofuran-2-yl)methyl]triazol-4-yl]ethanone

1-[3-[(5-bromofuran-2-yl)methyl]triazol-4-yl]ethanone (PubChem CID 130566909) has the molecular formula C9H8BrN3O2 and a molecular weight of 270.09 g/mol. Its IUPAC name is 1-[3-[(5-bromofuran-2-yl)methyl]triazol-4-yl]ethanone.

Molecular Properties

Compound Name1-[3-[(5-bromofuran-2-yl)methyl]triazol-4-yl]ethanone
PubChem CID130566909
Molecular FormulaC9H8BrN3O2
Molecular Weight270.09 g/mol
Exact Mass268.98
IUPAC Name1-[3-[(5-bromofuran-2-yl)methyl]triazol-4-yl]ethanone
SMILESCC(=O)c1cnnn1Cc1ccc(Br)o1
InChIInChI=1S/C9H8BrN3O2/c1-6(14)8-4-11-12-13(8)5-7-2-3-9(10)15-7/h2-4H,5H2,1H3
InChIKeyIMTONWMUDZYOKJ-UHFFFAOYSA-N
XLogP1.88
TPSA60.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.09
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[(5-bromofuran-2-yl)methyl]triazol-4-yl]ethanone?
The IUPAC name of 1-[3-[(5-bromofuran-2-yl)methyl]triazol-4-yl]ethanone (CID 130566909) is 1-[3-[(5-bromofuran-2-yl)methyl]triazol-4-yl]ethanone.
What is the SMILES notation for 1-[3-[(5-bromofuran-2-yl)methyl]triazol-4-yl]ethanone?
The canonical SMILES for 1-[3-[(5-bromofuran-2-yl)methyl]triazol-4-yl]ethanone is CC(=O)c1cnnn1Cc1ccc(Br)o1.
What is the InChIKey of 1-[3-[(5-bromofuran-2-yl)methyl]triazol-4-yl]ethanone?
The InChIKey is IMTONWMUDZYOKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrN3O2/c1-6(14)8-4-11-12-13(8)5-7-2-3-9(10)15-7/h2-4H,5H2,1H3.
What are the key properties of 1-[3-[(5-bromofuran-2-yl)methyl]triazol-4-yl]ethanone?
1-[3-[(5-bromofuran-2-yl)methyl]triazol-4-yl]ethanone has a molecular weight of 270.09 g/mol, XLogP of 1.88, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(5-bromofuran-2-yl)methyl]triazol-4-yl]ethanone is sourced from PubChem (CID 130566909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).