1-(2,4,6-trimethylphenyl)sulfonylbenzotriazole

C15H15N3O2S — CID 743530

IUPAC1-(2,4,6-trimethylphenyl)sulfonylbenzotriazole
SMILESCc1cc(C)c(S(=O)(=O)n2nnc3ccccc32)c(C)c1
InChIInChI=1S/C15H15N3O2S/c1-10-8-11(2)15(12(3)9-10)21(19,20)18-14-7-5-4-6-13(14)16-17-18/h4-9H,1-3H3
InChIKeyXJQVZUOWHBWKML-UHFFFAOYSA-N
MW301.37 g/mol
LogP2.59
Rot. Bonds2

About 1-(2,4,6-trimethylphenyl)sulfonylbenzotriazole

1-(2,4,6-trimethylphenyl)sulfonylbenzotriazole (PubChem CID 743530) has the molecular formula C15H15N3O2S and a molecular weight of 301.37 g/mol. Its IUPAC name is 1-(2,4,6-trimethylphenyl)sulfonylbenzotriazole.

Molecular Properties

Compound Name1-(2,4,6-trimethylphenyl)sulfonylbenzotriazole
PubChem CID743530
Molecular FormulaC15H15N3O2S
Molecular Weight301.37 g/mol
Exact Mass301.09
IUPAC Name1-(2,4,6-trimethylphenyl)sulfonylbenzotriazole
SMILESCc1cc(C)c(S(=O)(=O)n2nnc3ccccc32)c(C)c1
InChIInChI=1S/C15H15N3O2S/c1-10-8-11(2)15(12(3)9-10)21(19,20)18-14-7-5-4-6-13(14)16-17-18/h4-9H,1-3H3
InChIKeyXJQVZUOWHBWKML-UHFFFAOYSA-N
XLogP2.59
TPSA64.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.37
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(2,4,6-trimethylphenyl)sulfonylbenzotriazole?
The IUPAC name of 1-(2,4,6-trimethylphenyl)sulfonylbenzotriazole (CID 743530) is 1-(2,4,6-trimethylphenyl)sulfonylbenzotriazole.
What is the SMILES notation for 1-(2,4,6-trimethylphenyl)sulfonylbenzotriazole?
The canonical SMILES for 1-(2,4,6-trimethylphenyl)sulfonylbenzotriazole is Cc1cc(C)c(S(=O)(=O)n2nnc3ccccc32)c(C)c1.
What is the InChIKey of 1-(2,4,6-trimethylphenyl)sulfonylbenzotriazole?
The InChIKey is XJQVZUOWHBWKML-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O2S/c1-10-8-11(2)15(12(3)9-10)21(19,20)18-14-7-5-4-6-13(14)16-17-18/h4-9H,1-3H3.
What are the key properties of 1-(2,4,6-trimethylphenyl)sulfonylbenzotriazole?
1-(2,4,6-trimethylphenyl)sulfonylbenzotriazole has a molecular weight of 301.37 g/mol, XLogP of 2.59, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4,6-trimethylphenyl)sulfonylbenzotriazole is sourced from PubChem (CID 743530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).