1-(2,4-dichlorophenyl)-2-(2-propan-2-yl-1,2,4-triazol-3-yl)ethanone

C13H13Cl2N3O — CID 114981292

IUPAC1-(2,4-dichlorophenyl)-2-(2-propan-2-yl-1,2,4-triazol-3-yl)ethanone
SMILESCC(C)n1ncnc1CC(=O)c1ccc(Cl)cc1Cl
InChIInChI=1S/C13H13Cl2N3O/c1-8(2)18-13(16-7-17-18)6-12(19)10-4-3-9(14)5-11(10)15/h3-5,7-8H,6H2,1-2H3
InChIKeyNBSGOKQFFOUUDC-UHFFFAOYSA-N
MW298.17 g/mol
LogP3.59
Rot. Bonds4

About 1-(2,4-dichlorophenyl)-2-(2-propan-2-yl-1,2,4-triazol-3-yl)ethanone

1-(2,4-dichlorophenyl)-2-(2-propan-2-yl-1,2,4-triazol-3-yl)ethanone (PubChem CID 114981292) has the molecular formula C13H13Cl2N3O and a molecular weight of 298.17 g/mol. Its IUPAC name is 1-(2,4-dichlorophenyl)-2-(2-propan-2-yl-1,2,4-triazol-3-yl)ethanone.

Molecular Properties

Compound Name1-(2,4-dichlorophenyl)-2-(2-propan-2-yl-1,2,4-triazol-3-yl)ethanone
PubChem CID114981292
Molecular FormulaC13H13Cl2N3O
Molecular Weight298.17 g/mol
Exact Mass297.04
IUPAC Name1-(2,4-dichlorophenyl)-2-(2-propan-2-yl-1,2,4-triazol-3-yl)ethanone
SMILESCC(C)n1ncnc1CC(=O)c1ccc(Cl)cc1Cl
InChIInChI=1S/C13H13Cl2N3O/c1-8(2)18-13(16-7-17-18)6-12(19)10-4-3-9(14)5-11(10)15/h3-5,7-8H,6H2,1-2H3
InChIKeyNBSGOKQFFOUUDC-UHFFFAOYSA-N
XLogP3.59
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.17
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2-amino-5-methylphenyl)-2-(2-propan-2-yl-1,2,4-triazol-3-yl)ethanone
CID 116581476
[1-(2,4-dichlorophenyl)-3-(2-propan-2-yl-1,2,4-triazol-3-yl)propan-2-yl]hydrazine
CID 105200215
1-(3-chlorophenoxy)-3-(2-propan-2-yl-1,2,4-triazol-3-yl)propan-2-one
CID 105110355
1-(3-chlorophenyl)sulfanyl-3-(2-propan-2-yl-1,2,4-triazol-3-yl)propan-2-one
CID 66146821
2-(2-propan-2-yl-1,2,4-triazol-3-yl)-1-quinoxalin-5-ylethanone
CID 105110375
1-(2-chloro-4-methylphenyl)-2-(2-ethyl-1,2,4-triazol-3-yl)ethanone
CID 106865037
2-(2-propan-2-yl-1,2,4-triazol-3-yl)-1-pyrazolo[1,5-a]pyridin-3-ylethanone
CID 103124816
1-(4-chloro-2-methoxyphenyl)-2-(2-methyl-1,2,4-triazol-3-yl)ethanone
CID 114979928
1-[2-[2-(2,4-dichlorophenyl)-2-oxoethyl]-1,2,4-triazol-3-yl]propan-1-one
CID 10935864
1,1-dimethoxy-3-(2-propan-2-yl-1,2,4-triazol-3-yl)propan-2-one
CID 79493427
1-(2,4-dichlorophenyl)-2-(1,3,5-trimethylpyrazol-4-yl)ethanone
CID 114281153
2-(2-propan-2-yl-1,2,4-triazol-3-yl)-1-quinoxalin-2-ylethanone
CID 107356752

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dichlorophenyl)-2-(2-propan-2-yl-1,2,4-triazol-3-yl)ethanone?
The IUPAC name of 1-(2,4-dichlorophenyl)-2-(2-propan-2-yl-1,2,4-triazol-3-yl)ethanone (CID 114981292) is 1-(2,4-dichlorophenyl)-2-(2-propan-2-yl-1,2,4-triazol-3-yl)ethanone.
What is the SMILES notation for 1-(2,4-dichlorophenyl)-2-(2-propan-2-yl-1,2,4-triazol-3-yl)ethanone?
The canonical SMILES for 1-(2,4-dichlorophenyl)-2-(2-propan-2-yl-1,2,4-triazol-3-yl)ethanone is CC(C)n1ncnc1CC(=O)c1ccc(Cl)cc1Cl.
What is the InChIKey of 1-(2,4-dichlorophenyl)-2-(2-propan-2-yl-1,2,4-triazol-3-yl)ethanone?
The InChIKey is NBSGOKQFFOUUDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13Cl2N3O/c1-8(2)18-13(16-7-17-18)6-12(19)10-4-3-9(14)5-11(10)15/h3-5,7-8H,6H2,1-2H3.
What are the key properties of 1-(2,4-dichlorophenyl)-2-(2-propan-2-yl-1,2,4-triazol-3-yl)ethanone?
1-(2,4-dichlorophenyl)-2-(2-propan-2-yl-1,2,4-triazol-3-yl)ethanone has a molecular weight of 298.17 g/mol, XLogP of 3.59, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dichlorophenyl)-2-(2-propan-2-yl-1,2,4-triazol-3-yl)ethanone is sourced from PubChem (CID 114981292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).