1-[2-[2-(2,4-dichlorophenyl)-2-oxoethyl]-1,2,4-triazol-3-yl]propan-1-one

C13H11Cl2N3O2 — CID 10935864

IUPAC1-[2-[2-(2,4-dichlorophenyl)-2-oxoethyl]-1,2,4-triazol-3-yl]propan-1-one
SMILESCCC(=O)c1ncnn1CC(=O)c1ccc(Cl)cc1Cl
InChIInChI=1S/C13H11Cl2N3O2/c1-2-11(19)13-16-7-17-18(13)6-12(20)9-4-3-8(14)5-10(9)15/h3-5,7H,2,6H2,1H3
InChIKeyKLAGELBTELYZTC-UHFFFAOYSA-N
MW312.16 g/mol
LogP3.06
Rot. Bonds5

About 1-[2-[2-(2,4-dichlorophenyl)-2-oxoethyl]-1,2,4-triazol-3-yl]propan-1-one

1-[2-[2-(2,4-dichlorophenyl)-2-oxoethyl]-1,2,4-triazol-3-yl]propan-1-one (PubChem CID 10935864) has the molecular formula C13H11Cl2N3O2 and a molecular weight of 312.16 g/mol. Its IUPAC name is 1-[2-[2-(2,4-dichlorophenyl)-2-oxoethyl]-1,2,4-triazol-3-yl]propan-1-one.

Molecular Properties

Compound Name1-[2-[2-(2,4-dichlorophenyl)-2-oxoethyl]-1,2,4-triazol-3-yl]propan-1-one
PubChem CID10935864
Molecular FormulaC13H11Cl2N3O2
Molecular Weight312.16 g/mol
Exact Mass311.02
IUPAC Name1-[2-[2-(2,4-dichlorophenyl)-2-oxoethyl]-1,2,4-triazol-3-yl]propan-1-one
SMILESCCC(=O)c1ncnn1CC(=O)c1ccc(Cl)cc1Cl
InChIInChI=1S/C13H11Cl2N3O2/c1-2-11(19)13-16-7-17-18(13)6-12(20)9-4-3-8(14)5-10(9)15/h3-5,7H,2,6H2,1H3
InChIKeyKLAGELBTELYZTC-UHFFFAOYSA-N
XLogP3.06
TPSA64.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.16
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4,5-dichloro-2-[2-(2,4-dichlorophenyl)-2-oxoethyl]pyridazin-3-one
CID 166162766
1-(2,4-dichlorophenyl)-2-(2-propan-2-yl-1,2,4-triazol-3-yl)ethanone
CID 114981292
1-(2-chloro-4-methylphenyl)-2-(2-ethyl-1,2,4-triazol-3-yl)ethanone
CID 106865037
1-[2-(2,4-dichlorophenyl)-2-oxoethyl]-3-ethylimidazolidine-2,4,5-trione
CID 7824114
3-(2,4-dichlorophenyl)-3-oxopropanal
CID 10889333
1-(2,4-dichlorophenyl)hexan-1-one
CID 57230005
1-(2,4-dichlorophenyl)-2-[ethyl(propyl)amino]ethanone
CID 43795354
1-(2-chloro-4-methylphenyl)propan-1-one
CID 103689347
1-(2,4-dichlorophenyl)-2-(2-methoxy-4-nitroimidazol-1-yl)ethanone
CID 142707361
2-(2-bromo-4-nitroimidazol-1-yl)-1-(2,4-dichlorophenyl)ethanone
CID 71618794
1-(2-chloro-4-fluorophenyl)propan-1-one
CID 19009630
1-[4-chloro-2-(ethylamino)phenyl]propan-1-one
CID 23619743

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-(2,4-dichlorophenyl)-2-oxoethyl]-1,2,4-triazol-3-yl]propan-1-one?
The IUPAC name of 1-[2-[2-(2,4-dichlorophenyl)-2-oxoethyl]-1,2,4-triazol-3-yl]propan-1-one (CID 10935864) is 1-[2-[2-(2,4-dichlorophenyl)-2-oxoethyl]-1,2,4-triazol-3-yl]propan-1-one.
What is the SMILES notation for 1-[2-[2-(2,4-dichlorophenyl)-2-oxoethyl]-1,2,4-triazol-3-yl]propan-1-one?
The canonical SMILES for 1-[2-[2-(2,4-dichlorophenyl)-2-oxoethyl]-1,2,4-triazol-3-yl]propan-1-one is CCC(=O)c1ncnn1CC(=O)c1ccc(Cl)cc1Cl.
What is the InChIKey of 1-[2-[2-(2,4-dichlorophenyl)-2-oxoethyl]-1,2,4-triazol-3-yl]propan-1-one?
The InChIKey is KLAGELBTELYZTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11Cl2N3O2/c1-2-11(19)13-16-7-17-18(13)6-12(20)9-4-3-8(14)5-10(9)15/h3-5,7H,2,6H2,1H3.
What are the key properties of 1-[2-[2-(2,4-dichlorophenyl)-2-oxoethyl]-1,2,4-triazol-3-yl]propan-1-one?
1-[2-[2-(2,4-dichlorophenyl)-2-oxoethyl]-1,2,4-triazol-3-yl]propan-1-one has a molecular weight of 312.16 g/mol, XLogP of 3.06, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-(2,4-dichlorophenyl)-2-oxoethyl]-1,2,4-triazol-3-yl]propan-1-one is sourced from PubChem (CID 10935864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).