2-(5-acetyl-1,2,4-triazol-1-yl)-1-(2,4-dichlorophenyl)ethanone

C12H9Cl2N3O2 — CID 658497

IUPAC2-(5-acetyl-1,2,4-triazol-1-yl)-1-(2,4-dichlorophenyl)ethanone
SMILESCC(=O)c1ncnn1CC(=O)c1ccc(Cl)cc1Cl
InChIInChI=1S/C12H9Cl2N3O2/c1-7(18)12-15-6-16-17(12)5-11(19)9-3-2-8(13)4-10(9)14/h2-4,6H,5H2,1H3
InChIKeyJYNXTBPXQZPWGG-UHFFFAOYSA-N
MW298.13 g/mol
LogP2.67
Rot. Bonds4

About 2-(5-acetyl-1,2,4-triazol-1-yl)-1-(2,4-dichlorophenyl)ethanone

2-(5-acetyl-1,2,4-triazol-1-yl)-1-(2,4-dichlorophenyl)ethanone (PubChem CID 658497) has the molecular formula C12H9Cl2N3O2 and a molecular weight of 298.13 g/mol. Its IUPAC name is 2-(5-acetyl-1,2,4-triazol-1-yl)-1-(2,4-dichlorophenyl)ethanone.

Molecular Properties

Compound Name2-(5-acetyl-1,2,4-triazol-1-yl)-1-(2,4-dichlorophenyl)ethanone
PubChem CID658497
Molecular FormulaC12H9Cl2N3O2
Molecular Weight298.13 g/mol
Exact Mass297.01
IUPAC Name2-(5-acetyl-1,2,4-triazol-1-yl)-1-(2,4-dichlorophenyl)ethanone
SMILESCC(=O)c1ncnn1CC(=O)c1ccc(Cl)cc1Cl
InChIInChI=1S/C12H9Cl2N3O2/c1-7(18)12-15-6-16-17(12)5-11(19)9-3-2-8(13)4-10(9)14/h2-4,6H,5H2,1H3
InChIKeyJYNXTBPXQZPWGG-UHFFFAOYSA-N
XLogP2.67
TPSA64.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.13
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(5-acetyl-1,2,4-triazol-1-yl)-1-(2,4-dichlorophenyl)ethanone?
The IUPAC name of 2-(5-acetyl-1,2,4-triazol-1-yl)-1-(2,4-dichlorophenyl)ethanone (CID 658497) is 2-(5-acetyl-1,2,4-triazol-1-yl)-1-(2,4-dichlorophenyl)ethanone.
What is the SMILES notation for 2-(5-acetyl-1,2,4-triazol-1-yl)-1-(2,4-dichlorophenyl)ethanone?
The canonical SMILES for 2-(5-acetyl-1,2,4-triazol-1-yl)-1-(2,4-dichlorophenyl)ethanone is CC(=O)c1ncnn1CC(=O)c1ccc(Cl)cc1Cl.
What is the InChIKey of 2-(5-acetyl-1,2,4-triazol-1-yl)-1-(2,4-dichlorophenyl)ethanone?
The InChIKey is JYNXTBPXQZPWGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9Cl2N3O2/c1-7(18)12-15-6-16-17(12)5-11(19)9-3-2-8(13)4-10(9)14/h2-4,6H,5H2,1H3.
What are the key properties of 2-(5-acetyl-1,2,4-triazol-1-yl)-1-(2,4-dichlorophenyl)ethanone?
2-(5-acetyl-1,2,4-triazol-1-yl)-1-(2,4-dichlorophenyl)ethanone has a molecular weight of 298.13 g/mol, XLogP of 2.67, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-acetyl-1,2,4-triazol-1-yl)-1-(2,4-dichlorophenyl)ethanone is sourced from PubChem (CID 658497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).