1-(2-amino-4-chlorophenyl)-2-(1-methyltriazol-4-yl)ethanone

C11H11ClN4O — CID 107047091

IUPAC1-(2-amino-4-chlorophenyl)-2-(1-methyltriazol-4-yl)ethanone
SMILESCn1cc(CC(=O)c2ccc(Cl)cc2N)nn1
InChIInChI=1S/C11H11ClN4O/c1-16-6-8(14-15-16)5-11(17)9-3-2-7(12)4-10(9)13/h2-4,6H,5,13H2,1H3
InChIKeyOZFBASSOSDPSSU-UHFFFAOYSA-N
MW250.69 g/mol
LogP1.48
Rot. Bonds3

About 1-(2-amino-4-chlorophenyl)-2-(1-methyltriazol-4-yl)ethanone

1-(2-amino-4-chlorophenyl)-2-(1-methyltriazol-4-yl)ethanone (PubChem CID 107047091) has the molecular formula C11H11ClN4O and a molecular weight of 250.69 g/mol. Its IUPAC name is 1-(2-amino-4-chlorophenyl)-2-(1-methyltriazol-4-yl)ethanone.

Molecular Properties

Compound Name1-(2-amino-4-chlorophenyl)-2-(1-methyltriazol-4-yl)ethanone
PubChem CID107047091
Molecular FormulaC11H11ClN4O
Molecular Weight250.69 g/mol
Exact Mass250.06
IUPAC Name1-(2-amino-4-chlorophenyl)-2-(1-methyltriazol-4-yl)ethanone
SMILESCn1cc(CC(=O)c2ccc(Cl)cc2N)nn1
InChIInChI=1S/C11H11ClN4O/c1-16-6-8(14-15-16)5-11(17)9-3-2-7(12)4-10(9)13/h2-4,6H,5,13H2,1H3
InChIKeyOZFBASSOSDPSSU-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-(2-amino-4-chlorophenyl)-2-(1-methylpyrazol-3-yl)ethanone
CID 82868499
1-(3-amino-5-chlorophenyl)-2-(1-methyltriazol-4-yl)ethanone
CID 107062342
1-(3-chloro-2-methylphenyl)-2-(1-methyltriazol-4-yl)ethanone
CID 107101924
1-[2-fluoro-5-(trifluoromethyl)phenyl]-2-(1-methyltriazol-4-yl)ethanone
CID 107047310
1-(2-amino-4-chlorophenyl)-2-(1-pentan-3-ylpyrazol-3-yl)ethanone
CID 64915396
1-(1,3-dimethylpyrazol-4-yl)-2-(1-methyltriazol-4-yl)ethanone
CID 107063008
1-(3-bromo-5-chlorophenyl)-2-(1-methyltriazol-4-yl)ethanone
CID 107944900
1-(3-fluoro-4-pyridinyl)-2-(1-methyltriazol-4-yl)ethanone
CID 107047379
1-(2-amino-4-chlorophenyl)-2-(3,5-dimethylphenyl)ethanone
CID 64915581
1-(2,5-dimethylfuran-3-yl)-2-(1-methyltriazol-4-yl)ethanone
CID 107062798
2-(1-methyltriazol-4-yl)-1-phenylethanone
CID 107046867
(2-amino-2-oxoethyl) 2-amino-4-chlorobenzoate
CID 2389727

Frequently Asked Questions

What is the IUPAC name of 1-(2-amino-4-chlorophenyl)-2-(1-methyltriazol-4-yl)ethanone?
The IUPAC name of 1-(2-amino-4-chlorophenyl)-2-(1-methyltriazol-4-yl)ethanone (CID 107047091) is 1-(2-amino-4-chlorophenyl)-2-(1-methyltriazol-4-yl)ethanone.
What is the SMILES notation for 1-(2-amino-4-chlorophenyl)-2-(1-methyltriazol-4-yl)ethanone?
The canonical SMILES for 1-(2-amino-4-chlorophenyl)-2-(1-methyltriazol-4-yl)ethanone is Cn1cc(CC(=O)c2ccc(Cl)cc2N)nn1.
What is the InChIKey of 1-(2-amino-4-chlorophenyl)-2-(1-methyltriazol-4-yl)ethanone?
The InChIKey is OZFBASSOSDPSSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClN4O/c1-16-6-8(14-15-16)5-11(17)9-3-2-7(12)4-10(9)13/h2-4,6H,5,13H2,1H3.
What are the key properties of 1-(2-amino-4-chlorophenyl)-2-(1-methyltriazol-4-yl)ethanone?
1-(2-amino-4-chlorophenyl)-2-(1-methyltriazol-4-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-(2-amino-4-chlorophenyl)-2-(1-methyltriazol-4-yl)ethanone is sourced from PubChem (CID 107047091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).