N-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-2,1,3-benzothiadiazole-4-sulfonamide

C11H12N6O2S2 — CID 164634288

IUPACN-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-2,1,3-benzothiadiazole-4-sulfonamide
SMILESC[C@H](NS(=O)(=O)c1cccc2nsnc12)c1nncn1C
InChIInChI=1S/C11H12N6O2S2/c1-7(11-13-12-6-17(11)2)16-21(18,19)9-5-3-4-8-10(9)15-20-14-8/h3-7,16H,1-2H3/t7-/m0/s1
InChIKeyONTGLRPRUPEFFT-ZETCQYMHSA-N
MW324.39 g/mol
LogP0.86
Rot. Bonds4

About N-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-2,1,3-benzothiadiazole-4-sulfonamide

N-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-2,1,3-benzothiadiazole-4-sulfonamide (PubChem CID 164634288) has the molecular formula C11H12N6O2S2 and a molecular weight of 324.39 g/mol. Its IUPAC name is N-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-2,1,3-benzothiadiazole-4-sulfonamide.

Molecular Properties

Compound NameN-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-2,1,3-benzothiadiazole-4-sulfonamide
PubChem CID164634288
Molecular FormulaC11H12N6O2S2
Molecular Weight324.39 g/mol
Exact Mass324.05
IUPAC NameN-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-2,1,3-benzothiadiazole-4-sulfonamide
SMILESC[C@H](NS(=O)(=O)c1cccc2nsnc12)c1nncn1C
InChIInChI=1S/C11H12N6O2S2/c1-7(11-13-12-6-17(11)2)16-21(18,19)9-5-3-4-8-10(9)15-20-14-8/h3-7,16H,1-2H3/t7-/m0/s1
InChIKeyONTGLRPRUPEFFT-ZETCQYMHSA-N
XLogP0.86
TPSA102.66 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.39
LogP ≤ 50.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze N-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-2,1,3-benzothiadiazole-4-sulfonamide 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 N-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-2,1,3-benzothiadiazole-4-sulfonamide?
The IUPAC name of N-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-2,1,3-benzothiadiazole-4-sulfonamide (CID 164634288) is N-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-2,1,3-benzothiadiazole-4-sulfonamide.
What is the SMILES notation for N-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-2,1,3-benzothiadiazole-4-sulfonamide?
The canonical SMILES for N-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-2,1,3-benzothiadiazole-4-sulfonamide is C[C@H](NS(=O)(=O)c1cccc2nsnc12)c1nncn1C.
What is the InChIKey of N-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-2,1,3-benzothiadiazole-4-sulfonamide?
The InChIKey is ONTGLRPRUPEFFT-ZETCQYMHSA-N. The full InChI is InChI=1S/C11H12N6O2S2/c1-7(11-13-12-6-17(11)2)16-21(18,19)9-5-3-4-8-10(9)15-20-14-8/h3-7,16H,1-2H3/t7-/m0/s1.
What are the key properties of N-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-2,1,3-benzothiadiazole-4-sulfonamide?
N-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-2,1,3-benzothiadiazole-4-sulfonamide has a molecular weight of 324.39 g/mol, XLogP of 0.86, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-2,1,3-benzothiadiazole-4-sulfonamide is sourced from PubChem (CID 164634288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).