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

C8H6BrN3O2 — CID 131047841

IUPAC2-(5-bromofuran-2-yl)-1-(1H-1,2,4-triazol-5-yl)ethanone
SMILESO=C(Cc1ccc(Br)o1)c1ncn[nH]1
InChIInChI=1S/C8H6BrN3O2/c9-7-2-1-5(14-7)3-6(13)8-10-4-11-12-8/h1-2,4H,3H2,(H,10,11,12)
InChIKeyKGIZNFNVYZGYSN-UHFFFAOYSA-N
MW256.06 g/mol
LogP1.59
Rot. Bonds3

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

2-(5-bromofuran-2-yl)-1-(1H-1,2,4-triazol-5-yl)ethanone (PubChem CID 131047841) has the molecular formula C8H6BrN3O2 and a molecular weight of 256.06 g/mol. Its IUPAC name is 2-(5-bromofuran-2-yl)-1-(1H-1,2,4-triazol-5-yl)ethanone.

Molecular Properties

Compound Name2-(5-bromofuran-2-yl)-1-(1H-1,2,4-triazol-5-yl)ethanone
PubChem CID131047841
Molecular FormulaC8H6BrN3O2
Molecular Weight256.06 g/mol
Exact Mass254.96
IUPAC Name2-(5-bromofuran-2-yl)-1-(1H-1,2,4-triazol-5-yl)ethanone
SMILESO=C(Cc1ccc(Br)o1)c1ncn[nH]1
InChIInChI=1S/C8H6BrN3O2/c9-7-2-1-5(14-7)3-6(13)8-10-4-11-12-8/h1-2,4H,3H2,(H,10,11,12)
InChIKeyKGIZNFNVYZGYSN-UHFFFAOYSA-N
XLogP1.59
TPSA71.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.06
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(5-bromofuran-2-yl)-1-(1H-1,2,4-triazol-5-yl)ethanone?
The IUPAC name of 2-(5-bromofuran-2-yl)-1-(1H-1,2,4-triazol-5-yl)ethanone (CID 131047841) is 2-(5-bromofuran-2-yl)-1-(1H-1,2,4-triazol-5-yl)ethanone.
What is the SMILES notation for 2-(5-bromofuran-2-yl)-1-(1H-1,2,4-triazol-5-yl)ethanone?
The canonical SMILES for 2-(5-bromofuran-2-yl)-1-(1H-1,2,4-triazol-5-yl)ethanone is O=C(Cc1ccc(Br)o1)c1ncn[nH]1.
What is the InChIKey of 2-(5-bromofuran-2-yl)-1-(1H-1,2,4-triazol-5-yl)ethanone?
The InChIKey is KGIZNFNVYZGYSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6BrN3O2/c9-7-2-1-5(14-7)3-6(13)8-10-4-11-12-8/h1-2,4H,3H2,(H,10,11,12).
What are the key properties of 2-(5-bromofuran-2-yl)-1-(1H-1,2,4-triazol-5-yl)ethanone?
2-(5-bromofuran-2-yl)-1-(1H-1,2,4-triazol-5-yl)ethanone has a molecular weight of 256.06 g/mol, XLogP of 1.59, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromofuran-2-yl)-1-(1H-1,2,4-triazol-5-yl)ethanone is sourced from PubChem (CID 131047841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).