1-methylsulfonylbenzotriazole

C7H7N3O2S — CID 792044

IUPAC1-methylsulfonylbenzotriazole
SMILESCS(=O)(=O)n1nnc2ccccc21
InChIInChI=1S/C7H7N3O2S/c1-13(11,12)10-7-5-3-2-4-6(7)8-9-10/h2-5H,1H3
InChIKeyOMMZSDGGKVRGGP-UHFFFAOYSA-N
MW197.22 g/mol
LogP0.24
Rot. Bonds1

About 1-methylsulfonylbenzotriazole

1-methylsulfonylbenzotriazole (PubChem CID 792044) has the molecular formula C7H7N3O2S and a molecular weight of 197.22 g/mol. Its IUPAC name is 1-methylsulfonylbenzotriazole.

Molecular Properties

Compound Name1-methylsulfonylbenzotriazole
PubChem CID792044
Molecular FormulaC7H7N3O2S
Molecular Weight197.22 g/mol
Exact Mass197.03
IUPAC Name1-methylsulfonylbenzotriazole
SMILESCS(=O)(=O)n1nnc2ccccc21
InChIInChI=1S/C7H7N3O2S/c1-13(11,12)10-7-5-3-2-4-6(7)8-9-10/h2-5H,1H3
InChIKeyOMMZSDGGKVRGGP-UHFFFAOYSA-N
XLogP0.24
TPSA64.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.22
LogP ≤ 50.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-methylsulfonylbenzotriazole?
The IUPAC name of 1-methylsulfonylbenzotriazole (CID 792044) is 1-methylsulfonylbenzotriazole.
What is the SMILES notation for 1-methylsulfonylbenzotriazole?
The canonical SMILES for 1-methylsulfonylbenzotriazole is CS(=O)(=O)n1nnc2ccccc21.
What is the InChIKey of 1-methylsulfonylbenzotriazole?
The InChIKey is OMMZSDGGKVRGGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7N3O2S/c1-13(11,12)10-7-5-3-2-4-6(7)8-9-10/h2-5H,1H3.
What are the key properties of 1-methylsulfonylbenzotriazole?
1-methylsulfonylbenzotriazole has a molecular weight of 197.22 g/mol, XLogP of 0.24, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylsulfonylbenzotriazole is sourced from PubChem (CID 792044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).