1-(benzenesulfonylmethyl)benzotriazole

C13H11N3O2S — CID 4309530

IUPAC1-(benzenesulfonylmethyl)benzotriazole
SMILESO=S(=O)(Cn1nnc2ccccc21)c1ccccc1
InChIInChI=1S/C13H11N3O2S/c17-19(18,11-6-2-1-3-7-11)10-16-13-9-5-4-8-12(13)14-15-16/h1-9H,10H2
InChIKeyMVMJSTOXBAXBFS-UHFFFAOYSA-N
MW273.32 g/mol
LogP1.86
Rot. Bonds3

About 1-(benzenesulfonylmethyl)benzotriazole

1-(benzenesulfonylmethyl)benzotriazole (PubChem CID 4309530) has the molecular formula C13H11N3O2S and a molecular weight of 273.32 g/mol. Its IUPAC name is 1-(benzenesulfonylmethyl)benzotriazole.

Molecular Properties

Compound Name1-(benzenesulfonylmethyl)benzotriazole
PubChem CID4309530
Molecular FormulaC13H11N3O2S
Molecular Weight273.32 g/mol
Exact Mass273.06
IUPAC Name1-(benzenesulfonylmethyl)benzotriazole
SMILESO=S(=O)(Cn1nnc2ccccc21)c1ccccc1
InChIInChI=1S/C13H11N3O2S/c17-19(18,11-6-2-1-3-7-11)10-16-13-9-5-4-8-12(13)14-15-16/h1-9H,10H2
InChIKeyMVMJSTOXBAXBFS-UHFFFAOYSA-N
XLogP1.86
TPSA64.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.32
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonylmethyl)benzotriazole?
The IUPAC name of 1-(benzenesulfonylmethyl)benzotriazole (CID 4309530) is 1-(benzenesulfonylmethyl)benzotriazole.
What is the SMILES notation for 1-(benzenesulfonylmethyl)benzotriazole?
The canonical SMILES for 1-(benzenesulfonylmethyl)benzotriazole is O=S(=O)(Cn1nnc2ccccc21)c1ccccc1.
What is the InChIKey of 1-(benzenesulfonylmethyl)benzotriazole?
The InChIKey is MVMJSTOXBAXBFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3O2S/c17-19(18,11-6-2-1-3-7-11)10-16-13-9-5-4-8-12(13)14-15-16/h1-9H,10H2.
What are the key properties of 1-(benzenesulfonylmethyl)benzotriazole?
1-(benzenesulfonylmethyl)benzotriazole has a molecular weight of 273.32 g/mol, XLogP of 1.86, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonylmethyl)benzotriazole is sourced from PubChem (CID 4309530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).