1-(3-bromo-4-methoxyphenyl)-2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]ethanone

C15H18BrN3O2 — CID 114981977

IUPAC1-(3-bromo-4-methoxyphenyl)-2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]ethanone
SMILESCOc1ccc(C(=O)Cc2ncnn2CC(C)C)cc1Br
InChIInChI=1S/C15H18BrN3O2/c1-10(2)8-19-15(17-9-18-19)7-13(20)11-4-5-14(21-3)12(16)6-11/h4-6,9-10H,7-8H2,1-3H3
InChIKeyKEAOCRHMLKREHZ-UHFFFAOYSA-N
MW352.23 g/mol
LogP3.13
Rot. Bonds6

About 1-(3-bromo-4-methoxyphenyl)-2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]ethanone

1-(3-bromo-4-methoxyphenyl)-2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]ethanone (PubChem CID 114981977) has the molecular formula C15H18BrN3O2 and a molecular weight of 352.23 g/mol. Its IUPAC name is 1-(3-bromo-4-methoxyphenyl)-2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]ethanone.

Molecular Properties

Compound Name1-(3-bromo-4-methoxyphenyl)-2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]ethanone
PubChem CID114981977
Molecular FormulaC15H18BrN3O2
Molecular Weight352.23 g/mol
Exact Mass351.06
IUPAC Name1-(3-bromo-4-methoxyphenyl)-2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]ethanone
SMILESCOc1ccc(C(=O)Cc2ncnn2CC(C)C)cc1Br
InChIInChI=1S/C15H18BrN3O2/c1-10(2)8-19-15(17-9-18-19)7-13(20)11-4-5-14(21-3)12(16)6-11/h4-6,9-10H,7-8H2,1-3H3
InChIKeyKEAOCRHMLKREHZ-UHFFFAOYSA-N
XLogP3.13
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.23
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-(dimethylamino)phenyl]-2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]ethanone
CID 105110566
1-(3-bromo-4-methoxyphenyl)-3-methylbutan-1-one
CID 43161769
1-(4-methoxythiophen-2-yl)-2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]ethanone
CID 114982006
1-(2-bromofuran-3-yl)-2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]ethanone
CID 106856692
1-(3-amino-5-chlorophenyl)-2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]ethanone
CID 116597516
1-(3-bromo-4-methoxyphenyl)-2-(1-methylpyrazol-4-yl)ethanone
CID 114965317
2-bromo-1-(3-bromo-4-methoxyphenyl)ethanone
CID 2756849
1-(3-bromo-4-methoxyphenyl)-2-phenylethanone
CID 43339868
1-(3-bromo-4-methoxyphenyl)-2-(1,3-diethylpyrazol-5-yl)ethanone
CID 115778986
1-(3-bromo-4-methoxyphenyl)-2-(1-methylpyrazol-3-yl)ethanone
CID 115793305
1-(4-bromo-2-methoxyphenyl)-2-(2-ethyl-1,2,4-triazol-3-yl)ethanone
CID 115779259
1-[4-bromo-3-(trifluoromethyl)phenyl]-2-(2-ethyl-1,2,4-triazol-3-yl)ethanone
CID 115779213

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-4-methoxyphenyl)-2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]ethanone?
The IUPAC name of 1-(3-bromo-4-methoxyphenyl)-2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]ethanone (CID 114981977) is 1-(3-bromo-4-methoxyphenyl)-2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]ethanone.
What is the SMILES notation for 1-(3-bromo-4-methoxyphenyl)-2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]ethanone?
The canonical SMILES for 1-(3-bromo-4-methoxyphenyl)-2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]ethanone is COc1ccc(C(=O)Cc2ncnn2CC(C)C)cc1Br.
What is the InChIKey of 1-(3-bromo-4-methoxyphenyl)-2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]ethanone?
The InChIKey is KEAOCRHMLKREHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrN3O2/c1-10(2)8-19-15(17-9-18-19)7-13(20)11-4-5-14(21-3)12(16)6-11/h4-6,9-10H,7-8H2,1-3H3.
What are the key properties of 1-(3-bromo-4-methoxyphenyl)-2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]ethanone?
1-(3-bromo-4-methoxyphenyl)-2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]ethanone has a molecular weight of 352.23 g/mol, XLogP of 3.13, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-4-methoxyphenyl)-2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]ethanone is sourced from PubChem (CID 114981977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).