1-(2-bromophenyl)-2-(1,2,4-triazol-1-yl)ethanone

C10H8BrN3O — CID 914824

IUPAC1-(2-bromophenyl)-2-(1,2,4-triazol-1-yl)ethanone
SMILESO=C(Cn1cncn1)c1ccccc1Br
InChIInChI=1S/C10H8BrN3O/c11-9-4-2-1-3-8(9)10(15)5-14-7-12-6-13-14/h1-4,6-7H,5H2
InChIKeyWXERDXJZOKCUPJ-UHFFFAOYSA-N
MW266.10 g/mol
LogP1.92
Rot. Bonds3

About 1-(2-bromophenyl)-2-(1,2,4-triazol-1-yl)ethanone

1-(2-bromophenyl)-2-(1,2,4-triazol-1-yl)ethanone (PubChem CID 914824) has the molecular formula C10H8BrN3O and a molecular weight of 266.10 g/mol. Its IUPAC name is 1-(2-bromophenyl)-2-(1,2,4-triazol-1-yl)ethanone.

Molecular Properties

Compound Name1-(2-bromophenyl)-2-(1,2,4-triazol-1-yl)ethanone
PubChem CID914824
Molecular FormulaC10H8BrN3O
Molecular Weight266.10 g/mol
Exact Mass264.99
IUPAC Name1-(2-bromophenyl)-2-(1,2,4-triazol-1-yl)ethanone
SMILESO=C(Cn1cncn1)c1ccccc1Br
InChIInChI=1S/C10H8BrN3O/c11-9-4-2-1-3-8(9)10(15)5-14-7-12-6-13-14/h1-4,6-7H,5H2
InChIKeyWXERDXJZOKCUPJ-UHFFFAOYSA-N
XLogP1.92
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.10
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2,4-Difluorophenyl)-2-(1H-1,2,4-triazol-1-yl)ethanone
CID 588080
1-phenyl-2-(1H-1,2,4-triazol-1-yl)ethanone
CID 2764809
4-phenyl-1-(1H-1,2,4-triazol-1-yl)-2-butanone
CID 25141500
1-p-Tolyl-2-[1,2,4]triazol-1-yl-ethanone
CID 16682208
Ethanone, 1-[1,1'-biphenyl]-4-yl-2-(1H-1,2,4-triazol-1-yl)-
CID 13603196
4-(4-Bromophenyl)-1-(1,2,4-triazol-1-yl)butan-2-one;hydrochloride
CID 25132857
2-(3-nitro-1H-1,2,4-triazol-1-yl)-1-phenylethanone
CID 683551
2-(3,5-dichloro-1H-1,2,4-triazol-1-yl)-1-phenylethanone
CID 942005
2-(3,5-dibromo-1H-1,2,4-triazol-1-yl)-1-phenyl-1-ethanone
CID 1490482
2-(3-amino-1H-1,2,4-triazol-1-yl)-1-phenyl-1-ethanone
CID 3840352
1-(4-Benzylphenyl)-2-(1,2,4-triazol-1-yl)ethanone
CID 58580493
2-Propen-1-one, 1-(4-fluorophenyl)-2-(1H-1,2,4-triazol-1-yl)-
CID 3007373

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromophenyl)-2-(1,2,4-triazol-1-yl)ethanone?
The IUPAC name of 1-(2-bromophenyl)-2-(1,2,4-triazol-1-yl)ethanone (CID 914824) is 1-(2-bromophenyl)-2-(1,2,4-triazol-1-yl)ethanone.
What is the SMILES notation for 1-(2-bromophenyl)-2-(1,2,4-triazol-1-yl)ethanone?
The canonical SMILES for 1-(2-bromophenyl)-2-(1,2,4-triazol-1-yl)ethanone is O=C(Cn1cncn1)c1ccccc1Br.
What is the InChIKey of 1-(2-bromophenyl)-2-(1,2,4-triazol-1-yl)ethanone?
The InChIKey is WXERDXJZOKCUPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8BrN3O/c11-9-4-2-1-3-8(9)10(15)5-14-7-12-6-13-14/h1-4,6-7H,5H2.
What are the key properties of 1-(2-bromophenyl)-2-(1,2,4-triazol-1-yl)ethanone?
1-(2-bromophenyl)-2-(1,2,4-triazol-1-yl)ethanone has a molecular weight of 266.10 g/mol, XLogP of 1.92, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromophenyl)-2-(1,2,4-triazol-1-yl)ethanone is sourced from PubChem (CID 914824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).