1-(2-bromofuran-3-yl)-2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]ethanone

C12H14BrN3O2 — CID 106856692

IUPAC1-(2-bromofuran-3-yl)-2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]ethanone
SMILESCC(C)Cn1ncnc1CC(=O)c1ccoc1Br
InChIInChI=1S/C12H14BrN3O2/c1-8(2)6-16-11(14-7-15-16)5-10(17)9-3-4-18-12(9)13/h3-4,7-8H,5-6H2,1-2H3
InChIKeyKHLUQGRTLWMLLG-UHFFFAOYSA-N
MW312.17 g/mol
LogP2.71
Rot. Bonds5

About 1-(2-bromofuran-3-yl)-2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]ethanone

1-(2-bromofuran-3-yl)-2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]ethanone (PubChem CID 106856692) has the molecular formula C12H14BrN3O2 and a molecular weight of 312.17 g/mol. Its IUPAC name is 1-(2-bromofuran-3-yl)-2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]ethanone.

Molecular Properties

Compound Name1-(2-bromofuran-3-yl)-2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]ethanone
PubChem CID106856692
Molecular FormulaC12H14BrN3O2
Molecular Weight312.17 g/mol
Exact Mass311.03
IUPAC Name1-(2-bromofuran-3-yl)-2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]ethanone
SMILESCC(C)Cn1ncnc1CC(=O)c1ccoc1Br
InChIInChI=1S/C12H14BrN3O2/c1-8(2)6-16-11(14-7-15-16)5-10(17)9-3-4-18-12(9)13/h3-4,7-8H,5-6H2,1-2H3
InChIKeyKHLUQGRTLWMLLG-UHFFFAOYSA-N
XLogP2.71
TPSA60.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.17
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(2-chlorofuran-3-yl)-2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]ethanone
CID 106691105
1-(2-bromo-3-fluorophenyl)-2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]ethanone
CID 114981839
1-(5-chlorothiophen-2-yl)-2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]ethanone
CID 114981907
1-(1-benzothiophen-3-yl)-2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]ethanone
CID 114981946
1-[4-(dimethylamino)phenyl]-2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]ethanone
CID 105110566
2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]-1-thieno[3,2-b]thiophen-5-ylethanone
CID 114981752
1-(3-bromo-4-methoxyphenyl)-2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]ethanone
CID 114981977
4-methyl-1-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]hexan-2-one
CID 114981841
1-(2-bromofuran-3-yl)-3-methylbutan-1-one
CID 106856556
1-(3-ethylthiophen-2-yl)-2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]ethanone
CID 114981759
1,1-difluoro-3-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]propan-2-one
CID 112574058
2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]-1-(4-methyl-1,3-thiazol-5-yl)ethanone
CID 105110681

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromofuran-3-yl)-2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]ethanone?
The IUPAC name of 1-(2-bromofuran-3-yl)-2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]ethanone (CID 106856692) is 1-(2-bromofuran-3-yl)-2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]ethanone.
What is the SMILES notation for 1-(2-bromofuran-3-yl)-2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]ethanone?
The canonical SMILES for 1-(2-bromofuran-3-yl)-2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]ethanone is CC(C)Cn1ncnc1CC(=O)c1ccoc1Br.
What is the InChIKey of 1-(2-bromofuran-3-yl)-2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]ethanone?
The InChIKey is KHLUQGRTLWMLLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrN3O2/c1-8(2)6-16-11(14-7-15-16)5-10(17)9-3-4-18-12(9)13/h3-4,7-8H,5-6H2,1-2H3.
What are the key properties of 1-(2-bromofuran-3-yl)-2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]ethanone?
1-(2-bromofuran-3-yl)-2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]ethanone has a molecular weight of 312.17 g/mol, XLogP of 2.71, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromofuran-3-yl)-2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]ethanone is sourced from PubChem (CID 106856692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).