4-methyl-1-methylsulfonylbenzotriazole

C8H9N3O2S — CID 134239535

IUPAC4-methyl-1-methylsulfonylbenzotriazole
SMILESCc1cccc2c1nnn2S(C)(=O)=O
InChIInChI=1S/C8H9N3O2S/c1-6-4-3-5-7-8(6)9-10-11(7)14(2,12)13/h3-5H,1-2H3
InChIKeyQDKUQZBUQXMLHU-UHFFFAOYSA-N
MW211.25 g/mol
LogP0.55
Rot. Bonds1

About 4-methyl-1-methylsulfonylbenzotriazole

4-methyl-1-methylsulfonylbenzotriazole (PubChem CID 134239535) has the molecular formula C8H9N3O2S and a molecular weight of 211.25 g/mol. Its IUPAC name is 4-methyl-1-methylsulfonylbenzotriazole.

Molecular Properties

Compound Name4-methyl-1-methylsulfonylbenzotriazole
PubChem CID134239535
Molecular FormulaC8H9N3O2S
Molecular Weight211.25 g/mol
Exact Mass211.04
IUPAC Name4-methyl-1-methylsulfonylbenzotriazole
SMILESCc1cccc2c1nnn2S(C)(=O)=O
InChIInChI=1S/C8H9N3O2S/c1-6-4-3-5-7-8(6)9-10-11(7)14(2,12)13/h3-5H,1-2H3
InChIKeyQDKUQZBUQXMLHU-UHFFFAOYSA-N
XLogP0.55
TPSA64.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.25
LogP ≤ 50.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 4-methyl-1-methylsulfonylbenzotriazole with MolForge

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

Launch Full Analysis

Related Compounds

1-methylsulfonylbenzotriazole
CID 792044
1-(4-methylbenzotriazol-1-yl)ethanone
CID 134294737
1-ethyl-4-methylbenzotriazole
CID 121401272
1-tert-butyl-4-methylbenzotriazole
CID 21069623
ethyl 4-methylbenzotriazole-1-carboxylate
CID 67917152
3-(4-methylbenzotriazol-1-yl)propanoic acid
CID 170854505
4-methyl-1-prop-2-enylbenzotriazole
CID 134239382
N,N-dimethyl-2-(4-methylbenzotriazol-1-yl)ethanamine
CID 175951932
N-[1-(4-methylphenyl)sulfonylbenzotriazol-4-yl]benzenesulfonamide
CID 15122288
1-chloro-4-methylbenzimidazole
CID 68637530
1-(2-methylphenyl)-5-methylsulfonyltetrazole
CID 58196885
4-[2-methyl-1-(4-methylbenzotriazol-1-yl)propyl]morpholine
CID 4639789

Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-methylsulfonylbenzotriazole?
The IUPAC name of 4-methyl-1-methylsulfonylbenzotriazole (CID 134239535) is 4-methyl-1-methylsulfonylbenzotriazole.
What is the SMILES notation for 4-methyl-1-methylsulfonylbenzotriazole?
The canonical SMILES for 4-methyl-1-methylsulfonylbenzotriazole is Cc1cccc2c1nnn2S(C)(=O)=O.
What is the InChIKey of 4-methyl-1-methylsulfonylbenzotriazole?
The InChIKey is QDKUQZBUQXMLHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9N3O2S/c1-6-4-3-5-7-8(6)9-10-11(7)14(2,12)13/h3-5H,1-2H3.
What are the key properties of 4-methyl-1-methylsulfonylbenzotriazole?
4-methyl-1-methylsulfonylbenzotriazole has a molecular weight of 211.25 g/mol, XLogP of 0.55, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-methylsulfonylbenzotriazole is sourced from PubChem (CID 134239535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).