1-(2,4-dichlorophenyl)-2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethanone

C12H11Cl2N3O — CID 599556

IUPAC1-(2,4-dichlorophenyl)-2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethanone
SMILESCc1nc(C)n(CC(=O)c2ccc(Cl)cc2Cl)n1
InChIInChI=1S/C12H11Cl2N3O/c1-7-15-8(2)17(16-7)6-12(18)10-4-3-9(13)5-11(10)14/h3-5H,6H2,1-2H3
InChIKeyVPKTVKSMTNWTIR-UHFFFAOYSA-N
MW284.15 g/mol
LogP3.08
Rot. Bonds3

About 1-(2,4-dichlorophenyl)-2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethanone

1-(2,4-dichlorophenyl)-2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethanone (PubChem CID 599556) has the molecular formula C12H11Cl2N3O and a molecular weight of 284.15 g/mol. Its IUPAC name is 1-(2,4-dichlorophenyl)-2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethanone.

Molecular Properties

Compound Name1-(2,4-dichlorophenyl)-2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethanone
PubChem CID599556
Molecular FormulaC12H11Cl2N3O
Molecular Weight284.15 g/mol
Exact Mass283.03
IUPAC Name1-(2,4-dichlorophenyl)-2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethanone
SMILESCc1nc(C)n(CC(=O)c2ccc(Cl)cc2Cl)n1
InChIInChI=1S/C12H11Cl2N3O/c1-7-15-8(2)17(16-7)6-12(18)10-4-3-9(13)5-11(10)14/h3-5H,6H2,1-2H3
InChIKeyVPKTVKSMTNWTIR-UHFFFAOYSA-N
XLogP3.08
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.15
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dichlorophenyl)-2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethanone?
The IUPAC name of 1-(2,4-dichlorophenyl)-2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethanone (CID 599556) is 1-(2,4-dichlorophenyl)-2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethanone.
What is the SMILES notation for 1-(2,4-dichlorophenyl)-2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethanone?
The canonical SMILES for 1-(2,4-dichlorophenyl)-2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethanone is Cc1nc(C)n(CC(=O)c2ccc(Cl)cc2Cl)n1.
What is the InChIKey of 1-(2,4-dichlorophenyl)-2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethanone?
The InChIKey is VPKTVKSMTNWTIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11Cl2N3O/c1-7-15-8(2)17(16-7)6-12(18)10-4-3-9(13)5-11(10)14/h3-5H,6H2,1-2H3.
What are the key properties of 1-(2,4-dichlorophenyl)-2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethanone?
1-(2,4-dichlorophenyl)-2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethanone has a molecular weight of 284.15 g/mol, XLogP of 3.08, 3 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-(3,5-dimethyl-1,2,4-triazol-1-yl)ethanone is sourced from PubChem (CID 599556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).