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

C9H8BrN3O2 — CID 114979893

IUPAC1-(5-bromofuran-2-yl)-2-(2-methyl-1,2,4-triazol-3-yl)ethanone
SMILESCn1ncnc1CC(=O)c1ccc(Br)o1
InChIInChI=1S/C9H8BrN3O2/c1-13-9(11-5-12-13)4-6(14)7-2-3-8(10)15-7/h2-3,5H,4H2,1H3
InChIKeyQZVBCLHNIZHGNR-UHFFFAOYSA-N
MW270.09 g/mol
LogP1.60
Rot. Bonds3

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

1-(5-bromofuran-2-yl)-2-(2-methyl-1,2,4-triazol-3-yl)ethanone (PubChem CID 114979893) has the molecular formula C9H8BrN3O2 and a molecular weight of 270.09 g/mol. Its IUPAC name is 1-(5-bromofuran-2-yl)-2-(2-methyl-1,2,4-triazol-3-yl)ethanone.

Molecular Properties

Compound Name1-(5-bromofuran-2-yl)-2-(2-methyl-1,2,4-triazol-3-yl)ethanone
PubChem CID114979893
Molecular FormulaC9H8BrN3O2
Molecular Weight270.09 g/mol
Exact Mass268.98
IUPAC Name1-(5-bromofuran-2-yl)-2-(2-methyl-1,2,4-triazol-3-yl)ethanone
SMILESCn1ncnc1CC(=O)c1ccc(Br)o1
InChIInChI=1S/C9H8BrN3O2/c1-13-9(11-5-12-13)4-6(14)7-2-3-8(10)15-7/h2-3,5H,4H2,1H3
InChIKeyQZVBCLHNIZHGNR-UHFFFAOYSA-N
XLogP1.60
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 ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(5-bromofuran-2-yl)-2-(2-methyl-1,2,4-triazol-3-yl)ethanone?
The IUPAC name of 1-(5-bromofuran-2-yl)-2-(2-methyl-1,2,4-triazol-3-yl)ethanone (CID 114979893) is 1-(5-bromofuran-2-yl)-2-(2-methyl-1,2,4-triazol-3-yl)ethanone.
What is the SMILES notation for 1-(5-bromofuran-2-yl)-2-(2-methyl-1,2,4-triazol-3-yl)ethanone?
The canonical SMILES for 1-(5-bromofuran-2-yl)-2-(2-methyl-1,2,4-triazol-3-yl)ethanone is Cn1ncnc1CC(=O)c1ccc(Br)o1.
What is the InChIKey of 1-(5-bromofuran-2-yl)-2-(2-methyl-1,2,4-triazol-3-yl)ethanone?
The InChIKey is QZVBCLHNIZHGNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrN3O2/c1-13-9(11-5-12-13)4-6(14)7-2-3-8(10)15-7/h2-3,5H,4H2,1H3.
What are the key properties of 1-(5-bromofuran-2-yl)-2-(2-methyl-1,2,4-triazol-3-yl)ethanone?
1-(5-bromofuran-2-yl)-2-(2-methyl-1,2,4-triazol-3-yl)ethanone has a molecular weight of 270.09 g/mol, XLogP of 1.60, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromofuran-2-yl)-2-(2-methyl-1,2,4-triazol-3-yl)ethanone is sourced from PubChem (CID 114979893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).