1-(2-amino-4-bromophenyl)-2-(2-methyl-1,2,4-triazol-3-yl)ethanone

C11H11BrN4O — CID 116591896

IUPAC1-(2-amino-4-bromophenyl)-2-(2-methyl-1,2,4-triazol-3-yl)ethanone
SMILESCn1ncnc1CC(=O)c1ccc(Br)cc1N
InChIInChI=1S/C11H11BrN4O/c1-16-11(14-6-15-16)5-10(17)8-3-2-7(12)4-9(8)13/h2-4,6H,5,13H2,1H3
InChIKeySXQIDLMXWICYTN-UHFFFAOYSA-N
MW295.14 g/mol
LogP1.59
Rot. Bonds3

About 1-(2-amino-4-bromophenyl)-2-(2-methyl-1,2,4-triazol-3-yl)ethanone

1-(2-amino-4-bromophenyl)-2-(2-methyl-1,2,4-triazol-3-yl)ethanone (PubChem CID 116591896) has the molecular formula C11H11BrN4O and a molecular weight of 295.14 g/mol. Its IUPAC name is 1-(2-amino-4-bromophenyl)-2-(2-methyl-1,2,4-triazol-3-yl)ethanone.

Molecular Properties

Compound Name1-(2-amino-4-bromophenyl)-2-(2-methyl-1,2,4-triazol-3-yl)ethanone
PubChem CID116591896
Molecular FormulaC11H11BrN4O
Molecular Weight295.14 g/mol
Exact Mass294.01
IUPAC Name1-(2-amino-4-bromophenyl)-2-(2-methyl-1,2,4-triazol-3-yl)ethanone
SMILESCn1ncnc1CC(=O)c1ccc(Br)cc1N
InChIInChI=1S/C11H11BrN4O/c1-16-11(14-6-15-16)5-10(17)8-3-2-7(12)4-9(8)13/h2-4,6H,5,13H2,1H3
InChIKeySXQIDLMXWICYTN-UHFFFAOYSA-N
XLogP1.59
TPSA73.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.14
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

1-(4-bromo-2-methoxyphenyl)-2-(2-methyl-1,2,4-triazol-3-yl)ethanone
CID 114980090
1-(2,5-dibromothiophen-3-yl)-2-(2-methyl-1,2,4-triazol-3-yl)ethanone
CID 107967649
1-(4-amino-3-chlorophenyl)-2-(2-methyl-1,2,4-triazol-3-yl)ethanone
CID 116581918
1-(4-chloro-2-methoxyphenyl)-2-(2-methyl-1,2,4-triazol-3-yl)ethanone
CID 114979928
1-(2-amino-4-bromophenyl)-2-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)ethanone
CID 116591953
4-bromo-2-[(2-methyl-1,2,4-triazol-3-yl)methylsulfanyl]aniline
CID 79533626
1-(2-amino-4-bromophenyl)-2-hydroxyethanone
CID 155640752
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-amino-4-bromophenyl)butan-1-one
CID 116591729
1-(4-bromo-2-methoxyphenyl)-2-(2-ethyl-1,2,4-triazol-3-yl)ethanone
CID 115779259
1-(2-amino-4-bromophenyl)-2-(5-bromo-2-methoxyphenyl)ethanone
CID 116591939

Frequently Asked Questions

What is the IUPAC name of 1-(2-amino-4-bromophenyl)-2-(2-methyl-1,2,4-triazol-3-yl)ethanone?
The IUPAC name of 1-(2-amino-4-bromophenyl)-2-(2-methyl-1,2,4-triazol-3-yl)ethanone (CID 116591896) is 1-(2-amino-4-bromophenyl)-2-(2-methyl-1,2,4-triazol-3-yl)ethanone.
What is the SMILES notation for 1-(2-amino-4-bromophenyl)-2-(2-methyl-1,2,4-triazol-3-yl)ethanone?
The canonical SMILES for 1-(2-amino-4-bromophenyl)-2-(2-methyl-1,2,4-triazol-3-yl)ethanone is Cn1ncnc1CC(=O)c1ccc(Br)cc1N.
What is the InChIKey of 1-(2-amino-4-bromophenyl)-2-(2-methyl-1,2,4-triazol-3-yl)ethanone?
The InChIKey is SXQIDLMXWICYTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrN4O/c1-16-11(14-6-15-16)5-10(17)8-3-2-7(12)4-9(8)13/h2-4,6H,5,13H2,1H3.
What are the key properties of 1-(2-amino-4-bromophenyl)-2-(2-methyl-1,2,4-triazol-3-yl)ethanone?
1-(2-amino-4-bromophenyl)-2-(2-methyl-1,2,4-triazol-3-yl)ethanone has a molecular weight of 295.14 g/mol, XLogP of 1.59, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-amino-4-bromophenyl)-2-(2-methyl-1,2,4-triazol-3-yl)ethanone is sourced from PubChem (CID 116591896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).