1-(2-methoxy-4-methyl-5-propan-2-ylphenyl)sulfonylbenzotriazole

C17H19N3O3S — CID 738650

IUPAC1-(2-methoxy-4-methyl-5-propan-2-ylphenyl)sulfonylbenzotriazole
SMILESCOc1cc(C)c(C(C)C)cc1S(=O)(=O)n1nnc2ccccc21
InChIInChI=1S/C17H19N3O3S/c1-11(2)13-10-17(16(23-4)9-12(13)3)24(21,22)20-15-8-6-5-7-14(15)18-19-20/h5-11H,1-4H3
InChIKeySZDTXGAJOLCOQB-UHFFFAOYSA-N
MW345.42 g/mol
LogP3.11
Rot. Bonds4

About 1-(2-methoxy-4-methyl-5-propan-2-ylphenyl)sulfonylbenzotriazole

1-(2-methoxy-4-methyl-5-propan-2-ylphenyl)sulfonylbenzotriazole (PubChem CID 738650) has the molecular formula C17H19N3O3S and a molecular weight of 345.42 g/mol. Its IUPAC name is 1-(2-methoxy-4-methyl-5-propan-2-ylphenyl)sulfonylbenzotriazole.

Molecular Properties

Compound Name1-(2-methoxy-4-methyl-5-propan-2-ylphenyl)sulfonylbenzotriazole
PubChem CID738650
Molecular FormulaC17H19N3O3S
Molecular Weight345.42 g/mol
Exact Mass345.11
IUPAC Name1-(2-methoxy-4-methyl-5-propan-2-ylphenyl)sulfonylbenzotriazole
SMILESCOc1cc(C)c(C(C)C)cc1S(=O)(=O)n1nnc2ccccc21
InChIInChI=1S/C17H19N3O3S/c1-11(2)13-10-17(16(23-4)9-12(13)3)24(21,22)20-15-8-6-5-7-14(15)18-19-20/h5-11H,1-4H3
InChIKeySZDTXGAJOLCOQB-UHFFFAOYSA-N
XLogP3.11
TPSA74.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.42
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(2-methoxy-4-methyl-5-propan-2-ylphenyl)sulfonylbenzotriazole?
The IUPAC name of 1-(2-methoxy-4-methyl-5-propan-2-ylphenyl)sulfonylbenzotriazole (CID 738650) is 1-(2-methoxy-4-methyl-5-propan-2-ylphenyl)sulfonylbenzotriazole.
What is the SMILES notation for 1-(2-methoxy-4-methyl-5-propan-2-ylphenyl)sulfonylbenzotriazole?
The canonical SMILES for 1-(2-methoxy-4-methyl-5-propan-2-ylphenyl)sulfonylbenzotriazole is COc1cc(C)c(C(C)C)cc1S(=O)(=O)n1nnc2ccccc21.
What is the InChIKey of 1-(2-methoxy-4-methyl-5-propan-2-ylphenyl)sulfonylbenzotriazole?
The InChIKey is SZDTXGAJOLCOQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O3S/c1-11(2)13-10-17(16(23-4)9-12(13)3)24(21,22)20-15-8-6-5-7-14(15)18-19-20/h5-11H,1-4H3.
What are the key properties of 1-(2-methoxy-4-methyl-5-propan-2-ylphenyl)sulfonylbenzotriazole?
1-(2-methoxy-4-methyl-5-propan-2-ylphenyl)sulfonylbenzotriazole has a molecular weight of 345.42 g/mol, XLogP of 3.11, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxy-4-methyl-5-propan-2-ylphenyl)sulfonylbenzotriazole is sourced from PubChem (CID 738650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).