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

C11H11ClN4O — CID 116581918

IUPAC1-(4-amino-3-chlorophenyl)-2-(2-methyl-1,2,4-triazol-3-yl)ethanone
SMILESCn1ncnc1CC(=O)c1ccc(N)c(Cl)c1
InChIInChI=1S/C11H11ClN4O/c1-16-11(14-6-15-16)5-10(17)7-2-3-9(13)8(12)4-7/h2-4,6H,5,13H2,1H3
InChIKeyAEJVKDWMBVNDAS-UHFFFAOYSA-N
MW250.69 g/mol
LogP1.48
Rot. Bonds3

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

1-(4-amino-3-chlorophenyl)-2-(2-methyl-1,2,4-triazol-3-yl)ethanone (PubChem CID 116581918) has the molecular formula C11H11ClN4O and a molecular weight of 250.69 g/mol. Its IUPAC name is 1-(4-amino-3-chlorophenyl)-2-(2-methyl-1,2,4-triazol-3-yl)ethanone.

Molecular Properties

Compound Name1-(4-amino-3-chlorophenyl)-2-(2-methyl-1,2,4-triazol-3-yl)ethanone
PubChem CID116581918
Molecular FormulaC11H11ClN4O
Molecular Weight250.69 g/mol
Exact Mass250.06
IUPAC Name1-(4-amino-3-chlorophenyl)-2-(2-methyl-1,2,4-triazol-3-yl)ethanone
SMILESCn1ncnc1CC(=O)c1ccc(N)c(Cl)c1
InChIInChI=1S/C11H11ClN4O/c1-16-11(14-6-15-16)5-10(17)7-2-3-9(13)8(12)4-7/h2-4,6H,5,13H2,1H3
InChIKeyAEJVKDWMBVNDAS-UHFFFAOYSA-N
XLogP1.48
TPSA73.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.69
LogP ≤ 51.48
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-(2-aminoethyl)phenyl]-2-(2-methyl-1,2,4-triazol-3-yl)ethanone
CID 116577742
1-[4-fluoro-3-(trifluoromethyl)phenyl]-2-(2-methyl-1,2,4-triazol-3-yl)ethanone
CID 114979866
1-(2-amino-4-bromophenyl)-2-(2-methyl-1,2,4-triazol-3-yl)ethanone
CID 116591896
1-(3-methylsulfonylphenyl)-2-(2-methyl-1,2,4-triazol-3-yl)ethanone
CID 114979939
(2-ethyl-1,2,4-triazol-3-yl)methyl 4-amino-3-chlorobenzoate
CID 82786378
1-[3-(difluoromethoxy)phenyl]-2-(2-methyl-1,2,4-triazol-3-yl)ethanone
CID 114979951
1-(4-amino-3-chlorophenyl)-2-(4-tert-butylphenyl)ethanone
CID 116581887
1-(4-amino-3-chlorophenyl)-2-(4-methoxy-3,5-dimethyl-2-pyridinyl)ethanone
CID 116581908
1-(4-chloro-2-methoxyphenyl)-2-(2-methyl-1,2,4-triazol-3-yl)ethanone
CID 114979928
1-(4-amino-3-chlorophenyl)-2-(1-pentan-3-ylpyrazol-3-yl)ethanone
CID 116581933
2-(2-methyl-1,2,4-triazol-3-yl)-1-thieno[3,2-b]thiophen-5-ylethanone
CID 114979871
1-(2,5-dimethylpyrazol-3-yl)-2-(2-methyl-1,2,4-triazol-3-yl)ethanone
CID 105109337

Frequently Asked Questions

What is the IUPAC name of 1-(4-amino-3-chlorophenyl)-2-(2-methyl-1,2,4-triazol-3-yl)ethanone?
The IUPAC name of 1-(4-amino-3-chlorophenyl)-2-(2-methyl-1,2,4-triazol-3-yl)ethanone (CID 116581918) is 1-(4-amino-3-chlorophenyl)-2-(2-methyl-1,2,4-triazol-3-yl)ethanone.
What is the SMILES notation for 1-(4-amino-3-chlorophenyl)-2-(2-methyl-1,2,4-triazol-3-yl)ethanone?
The canonical SMILES for 1-(4-amino-3-chlorophenyl)-2-(2-methyl-1,2,4-triazol-3-yl)ethanone is Cn1ncnc1CC(=O)c1ccc(N)c(Cl)c1.
What is the InChIKey of 1-(4-amino-3-chlorophenyl)-2-(2-methyl-1,2,4-triazol-3-yl)ethanone?
The InChIKey is AEJVKDWMBVNDAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClN4O/c1-16-11(14-6-15-16)5-10(17)7-2-3-9(13)8(12)4-7/h2-4,6H,5,13H2,1H3.
What are the key properties of 1-(4-amino-3-chlorophenyl)-2-(2-methyl-1,2,4-triazol-3-yl)ethanone?
1-(4-amino-3-chlorophenyl)-2-(2-methyl-1,2,4-triazol-3-yl)ethanone has a molecular weight of 250.69 g/mol, XLogP of 1.48, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-amino-3-chlorophenyl)-2-(2-methyl-1,2,4-triazol-3-yl)ethanone is sourced from PubChem (CID 116581918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).