1-(3-bromo-2-chlorophenyl)-2-(2-ethyl-1,2,4-triazol-3-yl)ethanone

C12H11BrClN3O — CID 115779262

IUPAC1-(3-bromo-2-chlorophenyl)-2-(2-ethyl-1,2,4-triazol-3-yl)ethanone
SMILESCCn1ncnc1CC(=O)c1cccc(Br)c1Cl
InChIInChI=1S/C12H11BrClN3O/c1-2-17-11(15-7-16-17)6-10(18)8-4-3-5-9(13)12(8)14/h3-5,7H,2,6H2,1H3
InChIKeySPLCZOAHVWCDFG-UHFFFAOYSA-N
MW328.60 g/mol
LogP3.14
Rot. Bonds4

About 1-(3-bromo-2-chlorophenyl)-2-(2-ethyl-1,2,4-triazol-3-yl)ethanone

1-(3-bromo-2-chlorophenyl)-2-(2-ethyl-1,2,4-triazol-3-yl)ethanone (PubChem CID 115779262) has the molecular formula C12H11BrClN3O and a molecular weight of 328.60 g/mol. Its IUPAC name is 1-(3-bromo-2-chlorophenyl)-2-(2-ethyl-1,2,4-triazol-3-yl)ethanone.

Molecular Properties

Compound Name1-(3-bromo-2-chlorophenyl)-2-(2-ethyl-1,2,4-triazol-3-yl)ethanone
PubChem CID115779262
Molecular FormulaC12H11BrClN3O
Molecular Weight328.60 g/mol
Exact Mass326.98
IUPAC Name1-(3-bromo-2-chlorophenyl)-2-(2-ethyl-1,2,4-triazol-3-yl)ethanone
SMILESCCn1ncnc1CC(=O)c1cccc(Br)c1Cl
InChIInChI=1S/C12H11BrClN3O/c1-2-17-11(15-7-16-17)6-10(18)8-4-3-5-9(13)12(8)14/h3-5,7H,2,6H2,1H3
InChIKeySPLCZOAHVWCDFG-UHFFFAOYSA-N
XLogP3.14
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.60
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2-ethyl-1,2,4-triazol-3-yl)-1-quinolin-5-ylethanone
CID 105111478
1-(3-chloro-4-pyridinyl)-2-(2-ethyl-1,2,4-triazol-3-yl)ethanone
CID 105111538
1-(2-chloro-4-methylphenyl)-2-(2-ethyl-1,2,4-triazol-3-yl)ethanone
CID 106865037
1-[2-(2-aminoethyl)phenyl]-2-(2-ethyl-1,2,4-triazol-3-yl)ethanone
CID 116577483
1-(2-chloro-6-fluorophenyl)-2-(2-ethyl-1,2,4-triazol-3-yl)ethanone
CID 115779153
1-(3,5-dibromophenyl)-2-(2-ethyl-1,2,4-triazol-3-yl)ethanone
CID 114023198
1-(4-bromo-2-methoxyphenyl)-2-(2-ethyl-1,2,4-triazol-3-yl)ethanone
CID 115779259
2-(2-ethyl-1,2,4-triazol-3-yl)-1-(1,2,3,4-tetrahydroquinolin-5-yl)ethanone
CID 116610444
1-(4,5-dibromothiophen-2-yl)-2-(2-ethyl-1,2,4-triazol-3-yl)ethanone
CID 115779127
1-(3-bromo-2-chlorophenyl)-2-(1-methylpyrazol-4-yl)ethanone
CID 114965321
1-[4-bromo-3-(trifluoromethyl)phenyl]-2-(2-ethyl-1,2,4-triazol-3-yl)ethanone
CID 115779213
1-(2-bromo-3-fluorophenyl)-2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]ethanone
CID 114981839

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-2-chlorophenyl)-2-(2-ethyl-1,2,4-triazol-3-yl)ethanone?
The IUPAC name of 1-(3-bromo-2-chlorophenyl)-2-(2-ethyl-1,2,4-triazol-3-yl)ethanone (CID 115779262) is 1-(3-bromo-2-chlorophenyl)-2-(2-ethyl-1,2,4-triazol-3-yl)ethanone.
What is the SMILES notation for 1-(3-bromo-2-chlorophenyl)-2-(2-ethyl-1,2,4-triazol-3-yl)ethanone?
The canonical SMILES for 1-(3-bromo-2-chlorophenyl)-2-(2-ethyl-1,2,4-triazol-3-yl)ethanone is CCn1ncnc1CC(=O)c1cccc(Br)c1Cl.
What is the InChIKey of 1-(3-bromo-2-chlorophenyl)-2-(2-ethyl-1,2,4-triazol-3-yl)ethanone?
The InChIKey is SPLCZOAHVWCDFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrClN3O/c1-2-17-11(15-7-16-17)6-10(18)8-4-3-5-9(13)12(8)14/h3-5,7H,2,6H2,1H3.
What are the key properties of 1-(3-bromo-2-chlorophenyl)-2-(2-ethyl-1,2,4-triazol-3-yl)ethanone?
1-(3-bromo-2-chlorophenyl)-2-(2-ethyl-1,2,4-triazol-3-yl)ethanone has a molecular weight of 328.60 g/mol, XLogP of 3.14, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-2-chlorophenyl)-2-(2-ethyl-1,2,4-triazol-3-yl)ethanone is sourced from PubChem (CID 115779262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).