1-[3-(4-chlorophenyl)-5-ethyl-1,2,4-triazol-1-yl]ethanone

C12H12ClN3O — CID 12933338

IUPAC1-[3-(4-chlorophenyl)-5-ethyl-1,2,4-triazol-1-yl]ethanone
SMILESCCc1nc(-c2ccc(Cl)cc2)nn1C(C)=O
InChIInChI=1S/C12H12ClN3O/c1-3-11-14-12(15-16(11)8(2)17)9-4-6-10(13)7-5-9/h4-7H,3H2,1-2H3
InChIKeyWMYNVEYLXKRBGG-UHFFFAOYSA-N
MW249.70 g/mol
LogP2.82
Rot. Bonds2

About 1-[3-(4-chlorophenyl)-5-ethyl-1,2,4-triazol-1-yl]ethanone

1-[3-(4-chlorophenyl)-5-ethyl-1,2,4-triazol-1-yl]ethanone (PubChem CID 12933338) has the molecular formula C12H12ClN3O and a molecular weight of 249.70 g/mol. Its IUPAC name is 1-[3-(4-chlorophenyl)-5-ethyl-1,2,4-triazol-1-yl]ethanone.

Molecular Properties

Compound Name1-[3-(4-chlorophenyl)-5-ethyl-1,2,4-triazol-1-yl]ethanone
PubChem CID12933338
Molecular FormulaC12H12ClN3O
Molecular Weight249.70 g/mol
Exact Mass249.07
IUPAC Name1-[3-(4-chlorophenyl)-5-ethyl-1,2,4-triazol-1-yl]ethanone
SMILESCCc1nc(-c2ccc(Cl)cc2)nn1C(C)=O
InChIInChI=1S/C12H12ClN3O/c1-3-11-14-12(15-16(11)8(2)17)9-4-6-10(13)7-5-9/h4-7H,3H2,1-2H3
InChIKeyWMYNVEYLXKRBGG-UHFFFAOYSA-N
XLogP2.82
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.70
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[3-(4-chlorophenyl)-5-ethyl-1,2,4-triazol-1-yl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-chlorophenyl)-5-ethyl-1,2,4-triazol-1-yl]ethanone?
The IUPAC name of 1-[3-(4-chlorophenyl)-5-ethyl-1,2,4-triazol-1-yl]ethanone (CID 12933338) is 1-[3-(4-chlorophenyl)-5-ethyl-1,2,4-triazol-1-yl]ethanone.
What is the SMILES notation for 1-[3-(4-chlorophenyl)-5-ethyl-1,2,4-triazol-1-yl]ethanone?
The canonical SMILES for 1-[3-(4-chlorophenyl)-5-ethyl-1,2,4-triazol-1-yl]ethanone is CCc1nc(-c2ccc(Cl)cc2)nn1C(C)=O.
What is the InChIKey of 1-[3-(4-chlorophenyl)-5-ethyl-1,2,4-triazol-1-yl]ethanone?
The InChIKey is WMYNVEYLXKRBGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClN3O/c1-3-11-14-12(15-16(11)8(2)17)9-4-6-10(13)7-5-9/h4-7H,3H2,1-2H3.
What are the key properties of 1-[3-(4-chlorophenyl)-5-ethyl-1,2,4-triazol-1-yl]ethanone?
1-[3-(4-chlorophenyl)-5-ethyl-1,2,4-triazol-1-yl]ethanone has a molecular weight of 249.70 g/mol, XLogP of 2.82, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-chlorophenyl)-5-ethyl-1,2,4-triazol-1-yl]ethanone is sourced from PubChem (CID 12933338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).