1-(3-bromothiophen-2-yl)-2-(1,2,4-triazol-1-yl)ethanone

C8H6BrN3OS — CID 43798156

IUPAC1-(3-bromothiophen-2-yl)-2-(1,2,4-triazol-1-yl)ethanone
SMILESO=C(Cn1cncn1)c1sccc1Br
InChIInChI=1S/C8H6BrN3OS/c9-6-1-2-14-8(6)7(13)3-12-5-10-4-11-12/h1-2,4-5H,3H2
InChIKeyTWMDFKZCUXISMY-UHFFFAOYSA-N
MW272.13 g/mol
LogP1.99
Rot. Bonds3

About 1-(3-bromothiophen-2-yl)-2-(1,2,4-triazol-1-yl)ethanone

1-(3-bromothiophen-2-yl)-2-(1,2,4-triazol-1-yl)ethanone (PubChem CID 43798156) has the molecular formula C8H6BrN3OS and a molecular weight of 272.13 g/mol. Its IUPAC name is 1-(3-bromothiophen-2-yl)-2-(1,2,4-triazol-1-yl)ethanone.

Molecular Properties

Compound Name1-(3-bromothiophen-2-yl)-2-(1,2,4-triazol-1-yl)ethanone
PubChem CID43798156
Molecular FormulaC8H6BrN3OS
Molecular Weight272.13 g/mol
Exact Mass270.94
IUPAC Name1-(3-bromothiophen-2-yl)-2-(1,2,4-triazol-1-yl)ethanone
SMILESO=C(Cn1cncn1)c1sccc1Br
InChIInChI=1S/C8H6BrN3OS/c9-6-1-2-14-8(6)7(13)3-12-5-10-4-11-12/h1-2,4-5H,3H2
InChIKeyTWMDFKZCUXISMY-UHFFFAOYSA-N
XLogP1.99
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.13
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(3-bromothiophen-2-yl)-2-(1,2,4-triazol-1-yl)ethanone?
The IUPAC name of 1-(3-bromothiophen-2-yl)-2-(1,2,4-triazol-1-yl)ethanone (CID 43798156) is 1-(3-bromothiophen-2-yl)-2-(1,2,4-triazol-1-yl)ethanone.
What is the SMILES notation for 1-(3-bromothiophen-2-yl)-2-(1,2,4-triazol-1-yl)ethanone?
The canonical SMILES for 1-(3-bromothiophen-2-yl)-2-(1,2,4-triazol-1-yl)ethanone is O=C(Cn1cncn1)c1sccc1Br.
What is the InChIKey of 1-(3-bromothiophen-2-yl)-2-(1,2,4-triazol-1-yl)ethanone?
The InChIKey is TWMDFKZCUXISMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6BrN3OS/c9-6-1-2-14-8(6)7(13)3-12-5-10-4-11-12/h1-2,4-5H,3H2.
What are the key properties of 1-(3-bromothiophen-2-yl)-2-(1,2,4-triazol-1-yl)ethanone?
1-(3-bromothiophen-2-yl)-2-(1,2,4-triazol-1-yl)ethanone has a molecular weight of 272.13 g/mol, XLogP of 1.99, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromothiophen-2-yl)-2-(1,2,4-triazol-1-yl)ethanone is sourced from PubChem (CID 43798156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).