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

C9H7Br2N3OS — CID 107967649

IUPAC1-(2,5-dibromothiophen-3-yl)-2-(2-methyl-1,2,4-triazol-3-yl)ethanone
SMILESCn1ncnc1CC(=O)c1cc(Br)sc1Br
InChIInChI=1S/C9H7Br2N3OS/c1-14-8(12-4-13-14)3-6(15)5-2-7(10)16-9(5)11/h2,4H,3H2,1H3
InChIKeyFSJKWUQBAGEKIP-UHFFFAOYSA-N
MW365.05 g/mol
LogP2.83
Rot. Bonds3

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

1-(2,5-dibromothiophen-3-yl)-2-(2-methyl-1,2,4-triazol-3-yl)ethanone (PubChem CID 107967649) has the molecular formula C9H7Br2N3OS and a molecular weight of 365.05 g/mol. Its IUPAC name is 1-(2,5-dibromothiophen-3-yl)-2-(2-methyl-1,2,4-triazol-3-yl)ethanone.

Molecular Properties

Compound Name1-(2,5-dibromothiophen-3-yl)-2-(2-methyl-1,2,4-triazol-3-yl)ethanone
PubChem CID107967649
Molecular FormulaC9H7Br2N3OS
Molecular Weight365.05 g/mol
Exact Mass362.87
IUPAC Name1-(2,5-dibromothiophen-3-yl)-2-(2-methyl-1,2,4-triazol-3-yl)ethanone
SMILESCn1ncnc1CC(=O)c1cc(Br)sc1Br
InChIInChI=1S/C9H7Br2N3OS/c1-14-8(12-4-13-14)3-6(15)5-2-7(10)16-9(5)11/h2,4H,3H2,1H3
InChIKeyFSJKWUQBAGEKIP-UHFFFAOYSA-N
XLogP2.83
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.05
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(2-amino-4-bromophenyl)-2-(2-methyl-1,2,4-triazol-3-yl)ethanone
CID 116591896
1-(4-bromo-2-methoxyphenyl)-2-(2-methyl-1,2,4-triazol-3-yl)ethanone
CID 114980090
2-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-1-(2,5-dibromothiophen-3-yl)ethanone
CID 107967652
1-(4,5-dibromothiophen-2-yl)-2-(2-ethyl-1,2,4-triazol-3-yl)ethanone
CID 115779127
2-(2-methyl-1,2,4-triazol-3-yl)-1-thieno[3,2-b]thiophen-5-ylethanone
CID 114979871
1-(2,5-dimethylpyrazol-3-yl)-2-(2-methyl-1,2,4-triazol-3-yl)ethanone
CID 105109337
1-(4-methyl-3-pyridinyl)-2-(2-methyl-1,2,4-triazol-3-yl)ethanone
CID 114877397
1-(2,5-dibromothiophen-3-yl)-2-(1-ethylbenzimidazol-2-yl)ethanone
CID 107967691
1-(2,5-dibromothiophen-3-yl)-2-thiophen-2-ylethanone
CID 107962768
1-(4-chloro-2-methoxyphenyl)-2-(2-methyl-1,2,4-triazol-3-yl)ethanone
CID 114979928
1-(3-chloro-4-methylthiophen-2-yl)-2-(2-methyl-1,2,4-triazol-3-yl)ethanone
CID 103407745
1-(2,5-dibromothiophen-3-yl)-2-(2-methylphenyl)ethanone
CID 43344934

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dibromothiophen-3-yl)-2-(2-methyl-1,2,4-triazol-3-yl)ethanone?
The IUPAC name of 1-(2,5-dibromothiophen-3-yl)-2-(2-methyl-1,2,4-triazol-3-yl)ethanone (CID 107967649) is 1-(2,5-dibromothiophen-3-yl)-2-(2-methyl-1,2,4-triazol-3-yl)ethanone.
What is the SMILES notation for 1-(2,5-dibromothiophen-3-yl)-2-(2-methyl-1,2,4-triazol-3-yl)ethanone?
The canonical SMILES for 1-(2,5-dibromothiophen-3-yl)-2-(2-methyl-1,2,4-triazol-3-yl)ethanone is Cn1ncnc1CC(=O)c1cc(Br)sc1Br.
What is the InChIKey of 1-(2,5-dibromothiophen-3-yl)-2-(2-methyl-1,2,4-triazol-3-yl)ethanone?
The InChIKey is FSJKWUQBAGEKIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7Br2N3OS/c1-14-8(12-4-13-14)3-6(15)5-2-7(10)16-9(5)11/h2,4H,3H2,1H3.
What are the key properties of 1-(2,5-dibromothiophen-3-yl)-2-(2-methyl-1,2,4-triazol-3-yl)ethanone?
1-(2,5-dibromothiophen-3-yl)-2-(2-methyl-1,2,4-triazol-3-yl)ethanone has a molecular weight of 365.05 g/mol, XLogP of 2.83, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dibromothiophen-3-yl)-2-(2-methyl-1,2,4-triazol-3-yl)ethanone is sourced from PubChem (CID 107967649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).