1-(2,4-dimethylphenyl)sulfonylbenzotriazole

C14H13N3O2S — CID 791533

IUPAC1-(2,4-dimethylphenyl)sulfonylbenzotriazole
SMILESCc1ccc(S(=O)(=O)n2nnc3ccccc32)c(C)c1
InChIInChI=1S/C14H13N3O2S/c1-10-7-8-14(11(2)9-10)20(18,19)17-13-6-4-3-5-12(13)15-16-17/h3-9H,1-2H3
InChIKeyFVLDUFXTODOAJV-UHFFFAOYSA-N
MW287.34 g/mol
LogP2.29
Rot. Bonds2

About 1-(2,4-dimethylphenyl)sulfonylbenzotriazole

1-(2,4-dimethylphenyl)sulfonylbenzotriazole (PubChem CID 791533) has the molecular formula C14H13N3O2S and a molecular weight of 287.34 g/mol. Its IUPAC name is 1-(2,4-dimethylphenyl)sulfonylbenzotriazole.

Molecular Properties

Compound Name1-(2,4-dimethylphenyl)sulfonylbenzotriazole
PubChem CID791533
Molecular FormulaC14H13N3O2S
Molecular Weight287.34 g/mol
Exact Mass287.07
IUPAC Name1-(2,4-dimethylphenyl)sulfonylbenzotriazole
SMILESCc1ccc(S(=O)(=O)n2nnc3ccccc32)c(C)c1
InChIInChI=1S/C14H13N3O2S/c1-10-7-8-14(11(2)9-10)20(18,19)17-13-6-4-3-5-12(13)15-16-17/h3-9H,1-2H3
InChIKeyFVLDUFXTODOAJV-UHFFFAOYSA-N
XLogP2.29
TPSA64.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.34
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dimethylphenyl)sulfonylbenzotriazole?
The IUPAC name of 1-(2,4-dimethylphenyl)sulfonylbenzotriazole (CID 791533) is 1-(2,4-dimethylphenyl)sulfonylbenzotriazole.
What is the SMILES notation for 1-(2,4-dimethylphenyl)sulfonylbenzotriazole?
The canonical SMILES for 1-(2,4-dimethylphenyl)sulfonylbenzotriazole is Cc1ccc(S(=O)(=O)n2nnc3ccccc32)c(C)c1.
What is the InChIKey of 1-(2,4-dimethylphenyl)sulfonylbenzotriazole?
The InChIKey is FVLDUFXTODOAJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O2S/c1-10-7-8-14(11(2)9-10)20(18,19)17-13-6-4-3-5-12(13)15-16-17/h3-9H,1-2H3.
What are the key properties of 1-(2,4-dimethylphenyl)sulfonylbenzotriazole?
1-(2,4-dimethylphenyl)sulfonylbenzotriazole has a molecular weight of 287.34 g/mol, XLogP of 2.29, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dimethylphenyl)sulfonylbenzotriazole is sourced from PubChem (CID 791533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).