1-(4-bromo-2-methoxyphenyl)-2-(2-methyl-1,2,4-triazol-3-yl)ethanone

C12H12BrN3O2 — CID 114980090

IUPAC1-(4-bromo-2-methoxyphenyl)-2-(2-methyl-1,2,4-triazol-3-yl)ethanone
SMILESCOc1cc(Br)ccc1C(=O)Cc1ncnn1C
InChIInChI=1S/C12H12BrN3O2/c1-16-12(14-7-15-16)6-10(17)9-4-3-8(13)5-11(9)18-2/h3-5,7H,6H2,1-2H3
InChIKeyZTLDUEQZPMEJOV-UHFFFAOYSA-N
MW310.15 g/mol
LogP2.01
Rot. Bonds4

About 1-(4-bromo-2-methoxyphenyl)-2-(2-methyl-1,2,4-triazol-3-yl)ethanone

1-(4-bromo-2-methoxyphenyl)-2-(2-methyl-1,2,4-triazol-3-yl)ethanone (PubChem CID 114980090) has the molecular formula C12H12BrN3O2 and a molecular weight of 310.15 g/mol. Its IUPAC name is 1-(4-bromo-2-methoxyphenyl)-2-(2-methyl-1,2,4-triazol-3-yl)ethanone.

Molecular Properties

Compound Name1-(4-bromo-2-methoxyphenyl)-2-(2-methyl-1,2,4-triazol-3-yl)ethanone
PubChem CID114980090
Molecular FormulaC12H12BrN3O2
Molecular Weight310.15 g/mol
Exact Mass309.01
IUPAC Name1-(4-bromo-2-methoxyphenyl)-2-(2-methyl-1,2,4-triazol-3-yl)ethanone
SMILESCOc1cc(Br)ccc1C(=O)Cc1ncnn1C
InChIInChI=1S/C12H12BrN3O2/c1-16-12(14-7-15-16)6-10(17)9-4-3-8(13)5-11(9)18-2/h3-5,7H,6H2,1-2H3
InChIKeyZTLDUEQZPMEJOV-UHFFFAOYSA-N
XLogP2.01
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.15
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(4-bromo-2-methoxyphenyl)-2-(2-ethyl-1,2,4-triazol-3-yl)ethanone
CID 115779259
1-(4-chloro-2-methoxyphenyl)-2-(2-methyl-1,2,4-triazol-3-yl)ethanone
CID 114979928
1-(2-amino-4-bromophenyl)-2-(2-methyl-1,2,4-triazol-3-yl)ethanone
CID 116591896
2-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-1-(4-bromo-2-methoxyphenyl)ethanone
CID 114978086
1-(2,5-dibromothiophen-3-yl)-2-(2-methyl-1,2,4-triazol-3-yl)ethanone
CID 107967649
1-(4-bromo-2-methoxyphenyl)-2-(4-methoxyphenyl)ethanone
CID 115369376
1-(4-bromo-2-methoxyphenyl)-2-(3,5-dimethylphenyl)ethanone
CID 114963290
1-(4-bromo-2-methoxyphenyl)-2-(2-methylphenyl)ethanone
CID 113296084
1-(4-methyl-3-pyridinyl)-2-(2-methyl-1,2,4-triazol-3-yl)ethanone
CID 114877397
1-(4-bromophenyl)sulfanyl-3-(2-methyl-1,2,4-triazol-3-yl)propan-2-one
CID 66057055
1-(2-methoxy-4-methylphenyl)-2-(1-methylimidazol-2-yl)ethanone
CID 106790241
4-bromo-2-methoxy-N-[2-(1-methylimidazol-2-yl)ethyl]benzamide
CID 78988023

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-2-methoxyphenyl)-2-(2-methyl-1,2,4-triazol-3-yl)ethanone?
The IUPAC name of 1-(4-bromo-2-methoxyphenyl)-2-(2-methyl-1,2,4-triazol-3-yl)ethanone (CID 114980090) is 1-(4-bromo-2-methoxyphenyl)-2-(2-methyl-1,2,4-triazol-3-yl)ethanone.
What is the SMILES notation for 1-(4-bromo-2-methoxyphenyl)-2-(2-methyl-1,2,4-triazol-3-yl)ethanone?
The canonical SMILES for 1-(4-bromo-2-methoxyphenyl)-2-(2-methyl-1,2,4-triazol-3-yl)ethanone is COc1cc(Br)ccc1C(=O)Cc1ncnn1C.
What is the InChIKey of 1-(4-bromo-2-methoxyphenyl)-2-(2-methyl-1,2,4-triazol-3-yl)ethanone?
The InChIKey is ZTLDUEQZPMEJOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrN3O2/c1-16-12(14-7-15-16)6-10(17)9-4-3-8(13)5-11(9)18-2/h3-5,7H,6H2,1-2H3.
What are the key properties of 1-(4-bromo-2-methoxyphenyl)-2-(2-methyl-1,2,4-triazol-3-yl)ethanone?
1-(4-bromo-2-methoxyphenyl)-2-(2-methyl-1,2,4-triazol-3-yl)ethanone has a molecular weight of 310.15 g/mol, XLogP of 2.01, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-2-methoxyphenyl)-2-(2-methyl-1,2,4-triazol-3-yl)ethanone is sourced from PubChem (CID 114980090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).