1-[4-bromo-3-(trifluoromethyl)phenyl]-2-(2-ethyl-1,2,4-triazol-3-yl)ethanone

C13H11BrF3N3O — CID 115779213

IUPAC1-[4-bromo-3-(trifluoromethyl)phenyl]-2-(2-ethyl-1,2,4-triazol-3-yl)ethanone
SMILESCCn1ncnc1CC(=O)c1ccc(Br)c(C(F)(F)F)c1
InChIInChI=1S/C13H11BrF3N3O/c1-2-20-12(18-7-19-20)6-11(21)8-3-4-10(14)9(5-8)13(15,16)17/h3-5,7H,2,6H2,1H3
InChIKeyYEKSJOMKAFIQST-UHFFFAOYSA-N
MW362.15 g/mol
LogP3.50
Rot. Bonds4

About 1-[4-bromo-3-(trifluoromethyl)phenyl]-2-(2-ethyl-1,2,4-triazol-3-yl)ethanone

1-[4-bromo-3-(trifluoromethyl)phenyl]-2-(2-ethyl-1,2,4-triazol-3-yl)ethanone (PubChem CID 115779213) has the molecular formula C13H11BrF3N3O and a molecular weight of 362.15 g/mol. Its IUPAC name is 1-[4-bromo-3-(trifluoromethyl)phenyl]-2-(2-ethyl-1,2,4-triazol-3-yl)ethanone.

Molecular Properties

Compound Name1-[4-bromo-3-(trifluoromethyl)phenyl]-2-(2-ethyl-1,2,4-triazol-3-yl)ethanone
PubChem CID115779213
Molecular FormulaC13H11BrF3N3O
Molecular Weight362.15 g/mol
Exact Mass361.00
IUPAC Name1-[4-bromo-3-(trifluoromethyl)phenyl]-2-(2-ethyl-1,2,4-triazol-3-yl)ethanone
SMILESCCn1ncnc1CC(=O)c1ccc(Br)c(C(F)(F)F)c1
InChIInChI=1S/C13H11BrF3N3O/c1-2-20-12(18-7-19-20)6-11(21)8-3-4-10(14)9(5-8)13(15,16)17/h3-5,7H,2,6H2,1H3
InChIKeyYEKSJOMKAFIQST-UHFFFAOYSA-N
XLogP3.50
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.15
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3,5-dibromophenyl)-2-(2-ethyl-1,2,4-triazol-3-yl)ethanone
CID 114023198
1-[4-bromo-3-(trifluoromethyl)phenyl]-2-(1-ethylpyrazol-4-yl)ethanone
CID 114965431
1-[4-fluoro-3-(trifluoromethyl)phenyl]-2-(2-methyl-1,2,4-triazol-3-yl)ethanone
CID 114979866
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-(3-bromo-2-chlorophenyl)-2-(2-ethyl-1,2,4-triazol-3-yl)ethanone
CID 115779262
1-(3-bromo-4-methoxyphenyl)-2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]ethanone
CID 114981977
2-(4-bromothiophen-2-yl)-1-[4-bromo-3-(trifluoromethyl)phenyl]ethanone
CID 114969486
1-(2-chloro-4-methylphenyl)-2-(2-ethyl-1,2,4-triazol-3-yl)ethanone
CID 106865037
1-(2-ethyl-1,2,4-triazol-3-yl)-4-(2,2,2-trifluoroethoxy)butan-2-one
CID 103146827
1-(2-chloro-6-fluorophenyl)-2-(2-ethyl-1,2,4-triazol-3-yl)ethanone
CID 115779153
1-(2-ethyl-1,2,4-triazol-3-yl)-3-propylhexan-2-one
CID 115779150

Frequently Asked Questions

What is the IUPAC name of 1-[4-bromo-3-(trifluoromethyl)phenyl]-2-(2-ethyl-1,2,4-triazol-3-yl)ethanone?
The IUPAC name of 1-[4-bromo-3-(trifluoromethyl)phenyl]-2-(2-ethyl-1,2,4-triazol-3-yl)ethanone (CID 115779213) is 1-[4-bromo-3-(trifluoromethyl)phenyl]-2-(2-ethyl-1,2,4-triazol-3-yl)ethanone.
What is the SMILES notation for 1-[4-bromo-3-(trifluoromethyl)phenyl]-2-(2-ethyl-1,2,4-triazol-3-yl)ethanone?
The canonical SMILES for 1-[4-bromo-3-(trifluoromethyl)phenyl]-2-(2-ethyl-1,2,4-triazol-3-yl)ethanone is CCn1ncnc1CC(=O)c1ccc(Br)c(C(F)(F)F)c1.
What is the InChIKey of 1-[4-bromo-3-(trifluoromethyl)phenyl]-2-(2-ethyl-1,2,4-triazol-3-yl)ethanone?
The InChIKey is YEKSJOMKAFIQST-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrF3N3O/c1-2-20-12(18-7-19-20)6-11(21)8-3-4-10(14)9(5-8)13(15,16)17/h3-5,7H,2,6H2,1H3.
What are the key properties of 1-[4-bromo-3-(trifluoromethyl)phenyl]-2-(2-ethyl-1,2,4-triazol-3-yl)ethanone?
1-[4-bromo-3-(trifluoromethyl)phenyl]-2-(2-ethyl-1,2,4-triazol-3-yl)ethanone has a molecular weight of 362.15 g/mol, XLogP of 3.50, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-bromo-3-(trifluoromethyl)phenyl]-2-(2-ethyl-1,2,4-triazol-3-yl)ethanone is sourced from PubChem (CID 115779213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).