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

C10H9Br2N3OS — CID 115779127

IUPAC1-(4,5-dibromothiophen-2-yl)-2-(2-ethyl-1,2,4-triazol-3-yl)ethanone
SMILESCCn1ncnc1CC(=O)c1cc(Br)c(Br)s1
InChIInChI=1S/C10H9Br2N3OS/c1-2-15-9(13-5-14-15)4-7(16)8-3-6(11)10(12)17-8/h3,5H,2,4H2,1H3
InChIKeyGZLXKVVDIMBTKX-UHFFFAOYSA-N
MW379.08 g/mol
LogP3.31
Rot. Bonds4

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

1-(4,5-dibromothiophen-2-yl)-2-(2-ethyl-1,2,4-triazol-3-yl)ethanone (PubChem CID 115779127) has the molecular formula C10H9Br2N3OS and a molecular weight of 379.08 g/mol. Its IUPAC name is 1-(4,5-dibromothiophen-2-yl)-2-(2-ethyl-1,2,4-triazol-3-yl)ethanone.

Molecular Properties

Compound Name1-(4,5-dibromothiophen-2-yl)-2-(2-ethyl-1,2,4-triazol-3-yl)ethanone
PubChem CID115779127
Molecular FormulaC10H9Br2N3OS
Molecular Weight379.08 g/mol
Exact Mass376.88
IUPAC Name1-(4,5-dibromothiophen-2-yl)-2-(2-ethyl-1,2,4-triazol-3-yl)ethanone
SMILESCCn1ncnc1CC(=O)c1cc(Br)c(Br)s1
InChIInChI=1S/C10H9Br2N3OS/c1-2-15-9(13-5-14-15)4-7(16)8-3-6(11)10(12)17-8/h3,5H,2,4H2,1H3
InChIKeyGZLXKVVDIMBTKX-UHFFFAOYSA-N
XLogP3.31
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.08
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(3,5-dibromophenyl)-2-(2-ethyl-1,2,4-triazol-3-yl)ethanone
CID 114023198
1-(4,5-dibromothiophen-2-yl)-2-(1,3-diethylpyrazol-5-yl)ethanone
CID 115778844
1-[4-bromo-3-(trifluoromethyl)phenyl]-2-(2-ethyl-1,2,4-triazol-3-yl)ethanone
CID 115779213
1-(4-bromo-2-methoxyphenyl)-2-(2-ethyl-1,2,4-triazol-3-yl)ethanone
CID 115779259
1-(3-bromo-2-chlorophenyl)-2-(2-ethyl-1,2,4-triazol-3-yl)ethanone
CID 115779262
1-(2,5-dibromothiophen-3-yl)-2-(2-methyl-1,2,4-triazol-3-yl)ethanone
CID 107967649
1-(4,5-dibromothiophen-2-yl)-2-(4-ethylphenyl)ethanone
CID 114963430
1-(4,5-dibromothiophen-2-yl)-N-ethyl-2-(2-ethyl-1,2,4-triazol-3-yl)ethanamine
CID 105002266
1-(2-ethyl-1,2,4-triazol-3-yl)-3-hydroxybutan-2-one
CID 103451467
1-(4,5-dibromothiophen-2-yl)decan-1-one
CID 80532833
1-(3-bromophenyl)sulfanyl-3-(2-ethyl-1,2,4-triazol-3-yl)propan-2-one
CID 66144135
2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]-1-thieno[3,2-b]thiophen-5-ylethanone
CID 114981752

Frequently Asked Questions

What is the IUPAC name of 1-(4,5-dibromothiophen-2-yl)-2-(2-ethyl-1,2,4-triazol-3-yl)ethanone?
The IUPAC name of 1-(4,5-dibromothiophen-2-yl)-2-(2-ethyl-1,2,4-triazol-3-yl)ethanone (CID 115779127) is 1-(4,5-dibromothiophen-2-yl)-2-(2-ethyl-1,2,4-triazol-3-yl)ethanone.
What is the SMILES notation for 1-(4,5-dibromothiophen-2-yl)-2-(2-ethyl-1,2,4-triazol-3-yl)ethanone?
The canonical SMILES for 1-(4,5-dibromothiophen-2-yl)-2-(2-ethyl-1,2,4-triazol-3-yl)ethanone is CCn1ncnc1CC(=O)c1cc(Br)c(Br)s1.
What is the InChIKey of 1-(4,5-dibromothiophen-2-yl)-2-(2-ethyl-1,2,4-triazol-3-yl)ethanone?
The InChIKey is GZLXKVVDIMBTKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9Br2N3OS/c1-2-15-9(13-5-14-15)4-7(16)8-3-6(11)10(12)17-8/h3,5H,2,4H2,1H3.
What are the key properties of 1-(4,5-dibromothiophen-2-yl)-2-(2-ethyl-1,2,4-triazol-3-yl)ethanone?
1-(4,5-dibromothiophen-2-yl)-2-(2-ethyl-1,2,4-triazol-3-yl)ethanone has a molecular weight of 379.08 g/mol, XLogP of 3.31, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,5-dibromothiophen-2-yl)-2-(2-ethyl-1,2,4-triazol-3-yl)ethanone is sourced from PubChem (CID 115779127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).