5-fluoro-3-methyl-1-methylsulfonyl-2H-benzotriazole

C8H10FN3O2S — CID 138535280

IUPAC5-fluoro-3-methyl-1-methylsulfonyl-2H-benzotriazole
SMILESCN1NN(S(C)(=O)=O)c2ccc(F)cc21
InChIInChI=1S/C8H10FN3O2S/c1-11-8-5-6(9)3-4-7(8)12(10-11)15(2,13)14/h3-5,10H,1-2H3
InChIKeyUGVCLABAUQMQNB-UHFFFAOYSA-N
MW231.25 g/mol
LogP0.46
Rot. Bonds1

About 5-fluoro-3-methyl-1-methylsulfonyl-2H-benzotriazole

5-fluoro-3-methyl-1-methylsulfonyl-2H-benzotriazole (PubChem CID 138535280) has the molecular formula C8H10FN3O2S and a molecular weight of 231.25 g/mol. Its IUPAC name is 5-fluoro-3-methyl-1-methylsulfonyl-2H-benzotriazole.

Molecular Properties

Compound Name5-fluoro-3-methyl-1-methylsulfonyl-2H-benzotriazole
PubChem CID138535280
Molecular FormulaC8H10FN3O2S
Molecular Weight231.25 g/mol
Exact Mass231.05
IUPAC Name5-fluoro-3-methyl-1-methylsulfonyl-2H-benzotriazole
SMILESCN1NN(S(C)(=O)=O)c2ccc(F)cc21
InChIInChI=1S/C8H10FN3O2S/c1-11-8-5-6(9)3-4-7(8)12(10-11)15(2,13)14/h3-5,10H,1-2H3
InChIKeyUGVCLABAUQMQNB-UHFFFAOYSA-N
XLogP0.46
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.25
LogP ≤ 50.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 5-fluoro-3-methyl-1-methylsulfonyl-2H-benzotriazole 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 5-fluoro-3-methyl-1-methylsulfonyl-2H-benzotriazole?
The IUPAC name of 5-fluoro-3-methyl-1-methylsulfonyl-2H-benzotriazole (CID 138535280) is 5-fluoro-3-methyl-1-methylsulfonyl-2H-benzotriazole.
What is the SMILES notation for 5-fluoro-3-methyl-1-methylsulfonyl-2H-benzotriazole?
The canonical SMILES for 5-fluoro-3-methyl-1-methylsulfonyl-2H-benzotriazole is CN1NN(S(C)(=O)=O)c2ccc(F)cc21.
What is the InChIKey of 5-fluoro-3-methyl-1-methylsulfonyl-2H-benzotriazole?
The InChIKey is UGVCLABAUQMQNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10FN3O2S/c1-11-8-5-6(9)3-4-7(8)12(10-11)15(2,13)14/h3-5,10H,1-2H3.
What are the key properties of 5-fluoro-3-methyl-1-methylsulfonyl-2H-benzotriazole?
5-fluoro-3-methyl-1-methylsulfonyl-2H-benzotriazole has a molecular weight of 231.25 g/mol, XLogP of 0.46, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-3-methyl-1-methylsulfonyl-2H-benzotriazole is sourced from PubChem (CID 138535280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).