1-[1-(5-chloro-2,1,3-benzothiadiazol-4-yl)-5-methyltriazol-4-yl]ethanone

C11H8ClN5OS — CID 65475137

IUPAC1-[1-(5-chloro-2,1,3-benzothiadiazol-4-yl)-5-methyltriazol-4-yl]ethanone
SMILESCC(=O)c1nnn(-c2c(Cl)ccc3nsnc23)c1C
InChIInChI=1S/C11H8ClN5OS/c1-5-9(6(2)18)13-16-17(5)11-7(12)3-4-8-10(11)15-19-14-8/h3-4H,1-2H3
InChIKeyYKPKBTBTKRDPFS-UHFFFAOYSA-N
MW293.74 g/mol
LogP2.44
Rot. Bonds2

About 1-[1-(5-chloro-2,1,3-benzothiadiazol-4-yl)-5-methyltriazol-4-yl]ethanone

1-[1-(5-chloro-2,1,3-benzothiadiazol-4-yl)-5-methyltriazol-4-yl]ethanone (PubChem CID 65475137) has the molecular formula C11H8ClN5OS and a molecular weight of 293.74 g/mol. Its IUPAC name is 1-[1-(5-chloro-2,1,3-benzothiadiazol-4-yl)-5-methyltriazol-4-yl]ethanone.

Molecular Properties

Compound Name1-[1-(5-chloro-2,1,3-benzothiadiazol-4-yl)-5-methyltriazol-4-yl]ethanone
PubChem CID65475137
Molecular FormulaC11H8ClN5OS
Molecular Weight293.74 g/mol
Exact Mass293.01
IUPAC Name1-[1-(5-chloro-2,1,3-benzothiadiazol-4-yl)-5-methyltriazol-4-yl]ethanone
SMILESCC(=O)c1nnn(-c2c(Cl)ccc3nsnc23)c1C
InChIInChI=1S/C11H8ClN5OS/c1-5-9(6(2)18)13-16-17(5)11-7(12)3-4-8-10(11)15-19-14-8/h3-4H,1-2H3
InChIKeyYKPKBTBTKRDPFS-UHFFFAOYSA-N
XLogP2.44
TPSA73.56 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.74
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 1-[1-(5-chloro-2,1,3-benzothiadiazol-4-yl)-5-methyltriazol-4-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-[1-(5-chloro-2,1,3-benzothiadiazol-4-yl)-5-methyltriazol-4-yl]ethanone?
The IUPAC name of 1-[1-(5-chloro-2,1,3-benzothiadiazol-4-yl)-5-methyltriazol-4-yl]ethanone (CID 65475137) is 1-[1-(5-chloro-2,1,3-benzothiadiazol-4-yl)-5-methyltriazol-4-yl]ethanone.
What is the SMILES notation for 1-[1-(5-chloro-2,1,3-benzothiadiazol-4-yl)-5-methyltriazol-4-yl]ethanone?
The canonical SMILES for 1-[1-(5-chloro-2,1,3-benzothiadiazol-4-yl)-5-methyltriazol-4-yl]ethanone is CC(=O)c1nnn(-c2c(Cl)ccc3nsnc23)c1C.
What is the InChIKey of 1-[1-(5-chloro-2,1,3-benzothiadiazol-4-yl)-5-methyltriazol-4-yl]ethanone?
The InChIKey is YKPKBTBTKRDPFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8ClN5OS/c1-5-9(6(2)18)13-16-17(5)11-7(12)3-4-8-10(11)15-19-14-8/h3-4H,1-2H3.
What are the key properties of 1-[1-(5-chloro-2,1,3-benzothiadiazol-4-yl)-5-methyltriazol-4-yl]ethanone?
1-[1-(5-chloro-2,1,3-benzothiadiazol-4-yl)-5-methyltriazol-4-yl]ethanone has a molecular weight of 293.74 g/mol, XLogP of 2.44, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(5-chloro-2,1,3-benzothiadiazol-4-yl)-5-methyltriazol-4-yl]ethanone is sourced from PubChem (CID 65475137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).