2-(3,5-dichloro-1,2,4-triazol-1-yl)-1-(2,5-dimethylphenyl)ethanone

C12H11Cl2N3O — CID 9420954

IUPAC2-(3,5-dichloro-1,2,4-triazol-1-yl)-1-(2,5-dimethylphenyl)ethanone
SMILESCc1ccc(C)c(C(=O)Cn2nc(Cl)nc2Cl)c1
InChIInChI=1S/C12H11Cl2N3O/c1-7-3-4-8(2)9(5-7)10(18)6-17-12(14)15-11(13)16-17/h3-5H,6H2,1-2H3
InChIKeyBWLXBRKAGFWIGM-UHFFFAOYSA-N
MW284.15 g/mol
LogP3.08
Rot. Bonds3

About 2-(3,5-dichloro-1,2,4-triazol-1-yl)-1-(2,5-dimethylphenyl)ethanone

2-(3,5-dichloro-1,2,4-triazol-1-yl)-1-(2,5-dimethylphenyl)ethanone (PubChem CID 9420954) has the molecular formula C12H11Cl2N3O and a molecular weight of 284.15 g/mol. Its IUPAC name is 2-(3,5-dichloro-1,2,4-triazol-1-yl)-1-(2,5-dimethylphenyl)ethanone.

Molecular Properties

Compound Name2-(3,5-dichloro-1,2,4-triazol-1-yl)-1-(2,5-dimethylphenyl)ethanone
PubChem CID9420954
Molecular FormulaC12H11Cl2N3O
Molecular Weight284.15 g/mol
Exact Mass283.03
IUPAC Name2-(3,5-dichloro-1,2,4-triazol-1-yl)-1-(2,5-dimethylphenyl)ethanone
SMILESCc1ccc(C)c(C(=O)Cn2nc(Cl)nc2Cl)c1
InChIInChI=1S/C12H11Cl2N3O/c1-7-3-4-8(2)9(5-7)10(18)6-17-12(14)15-11(13)16-17/h3-5H,6H2,1-2H3
InChIKeyBWLXBRKAGFWIGM-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 2-(3,5-dichloro-1,2,4-triazol-1-yl)-1-(2,5-dimethylphenyl)ethanone?
The IUPAC name of 2-(3,5-dichloro-1,2,4-triazol-1-yl)-1-(2,5-dimethylphenyl)ethanone (CID 9420954) is 2-(3,5-dichloro-1,2,4-triazol-1-yl)-1-(2,5-dimethylphenyl)ethanone.
What is the SMILES notation for 2-(3,5-dichloro-1,2,4-triazol-1-yl)-1-(2,5-dimethylphenyl)ethanone?
The canonical SMILES for 2-(3,5-dichloro-1,2,4-triazol-1-yl)-1-(2,5-dimethylphenyl)ethanone is Cc1ccc(C)c(C(=O)Cn2nc(Cl)nc2Cl)c1.
What is the InChIKey of 2-(3,5-dichloro-1,2,4-triazol-1-yl)-1-(2,5-dimethylphenyl)ethanone?
The InChIKey is BWLXBRKAGFWIGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11Cl2N3O/c1-7-3-4-8(2)9(5-7)10(18)6-17-12(14)15-11(13)16-17/h3-5H,6H2,1-2H3.
What are the key properties of 2-(3,5-dichloro-1,2,4-triazol-1-yl)-1-(2,5-dimethylphenyl)ethanone?
2-(3,5-dichloro-1,2,4-triazol-1-yl)-1-(2,5-dimethylphenyl)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 2-(3,5-dichloro-1,2,4-triazol-1-yl)-1-(2,5-dimethylphenyl)ethanone is sourced from PubChem (CID 9420954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).