1-(3,5-dibromophenyl)-2-(2-ethyl-1,2,4-triazol-3-yl)ethanone

C12H11Br2N3O — CID 114023198

IUPAC1-(3,5-dibromophenyl)-2-(2-ethyl-1,2,4-triazol-3-yl)ethanone
SMILESCCn1ncnc1CC(=O)c1cc(Br)cc(Br)c1
InChIInChI=1S/C12H11Br2N3O/c1-2-17-12(15-7-16-17)6-11(18)8-3-9(13)5-10(14)4-8/h3-5,7H,2,6H2,1H3
InChIKeyQFSJOAKDBNMZLP-UHFFFAOYSA-N
MW373.05 g/mol
LogP3.25
Rot. Bonds4

About 1-(3,5-dibromophenyl)-2-(2-ethyl-1,2,4-triazol-3-yl)ethanone

1-(3,5-dibromophenyl)-2-(2-ethyl-1,2,4-triazol-3-yl)ethanone (PubChem CID 114023198) has the molecular formula C12H11Br2N3O and a molecular weight of 373.05 g/mol. Its IUPAC name is 1-(3,5-dibromophenyl)-2-(2-ethyl-1,2,4-triazol-3-yl)ethanone.

Molecular Properties

Compound Name1-(3,5-dibromophenyl)-2-(2-ethyl-1,2,4-triazol-3-yl)ethanone
PubChem CID114023198
Molecular FormulaC12H11Br2N3O
Molecular Weight373.05 g/mol
Exact Mass370.93
IUPAC Name1-(3,5-dibromophenyl)-2-(2-ethyl-1,2,4-triazol-3-yl)ethanone
SMILESCCn1ncnc1CC(=O)c1cc(Br)cc(Br)c1
InChIInChI=1S/C12H11Br2N3O/c1-2-17-12(15-7-16-17)6-11(18)8-3-9(13)5-10(14)4-8/h3-5,7H,2,6H2,1H3
InChIKeyQFSJOAKDBNMZLP-UHFFFAOYSA-N
XLogP3.25
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.05
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-bromo-3-(trifluoromethyl)phenyl]-2-(2-ethyl-1,2,4-triazol-3-yl)ethanone
CID 115779213
1-(4,5-dibromothiophen-2-yl)-2-(2-ethyl-1,2,4-triazol-3-yl)ethanone
CID 115779127
1-(4-bromo-2-methoxyphenyl)-2-(2-ethyl-1,2,4-triazol-3-yl)ethanone
CID 115779259
1-(2-chloro-4-methylphenyl)-2-(2-ethyl-1,2,4-triazol-3-yl)ethanone
CID 106865037
1-(3-bromo-2-chlorophenyl)-2-(2-ethyl-1,2,4-triazol-3-yl)ethanone
CID 115779262
1-(2-ethyl-1,2,4-triazol-3-yl)-3-hydroxybutan-2-one
CID 103451467
1-(3-bromophenyl)sulfanyl-3-(2-ethyl-1,2,4-triazol-3-yl)propan-2-one
CID 66144135
1-(3-ethyl-6-methylpyridazin-4-yl)-2-(2-ethyl-1,2,4-triazol-3-yl)ethanone
CID 105111542
(E)-1-(2-ethyl-1,2,4-triazol-3-yl)hex-3-en-2-one
CID 103454303
1-(2-ethyl-1,2,4-triazol-3-yl)-3-propylhexan-2-one
CID 115779150
(2-ethyl-1,2,4-triazol-3-yl)methanol
CID 11412385
1-(3-chloro-4-pyridinyl)-2-(2-ethyl-1,2,4-triazol-3-yl)ethanone
CID 105111538

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dibromophenyl)-2-(2-ethyl-1,2,4-triazol-3-yl)ethanone?
The IUPAC name of 1-(3,5-dibromophenyl)-2-(2-ethyl-1,2,4-triazol-3-yl)ethanone (CID 114023198) is 1-(3,5-dibromophenyl)-2-(2-ethyl-1,2,4-triazol-3-yl)ethanone.
What is the SMILES notation for 1-(3,5-dibromophenyl)-2-(2-ethyl-1,2,4-triazol-3-yl)ethanone?
The canonical SMILES for 1-(3,5-dibromophenyl)-2-(2-ethyl-1,2,4-triazol-3-yl)ethanone is CCn1ncnc1CC(=O)c1cc(Br)cc(Br)c1.
What is the InChIKey of 1-(3,5-dibromophenyl)-2-(2-ethyl-1,2,4-triazol-3-yl)ethanone?
The InChIKey is QFSJOAKDBNMZLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11Br2N3O/c1-2-17-12(15-7-16-17)6-11(18)8-3-9(13)5-10(14)4-8/h3-5,7H,2,6H2,1H3.
What are the key properties of 1-(3,5-dibromophenyl)-2-(2-ethyl-1,2,4-triazol-3-yl)ethanone?
1-(3,5-dibromophenyl)-2-(2-ethyl-1,2,4-triazol-3-yl)ethanone has a molecular weight of 373.05 g/mol, XLogP of 3.25, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dibromophenyl)-2-(2-ethyl-1,2,4-triazol-3-yl)ethanone is sourced from PubChem (CID 114023198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).