1-(2-methyl-2-methylsulfonylpropyl)benzotriazole-4-carboxylic acid

C12H15N3O4S — CID 115541966

IUPAC1-(2-methyl-2-methylsulfonylpropyl)benzotriazole-4-carboxylic acid
SMILESCC(C)(Cn1nnc2c(C(=O)O)cccc21)S(C)(=O)=O
InChIInChI=1S/C12H15N3O4S/c1-12(2,20(3,18)19)7-15-9-6-4-5-8(11(16)17)10(9)13-14-15/h4-6H,7H2,1-3H3,(H,16,17)
InChIKeyZWRDJYROFYBXQJ-UHFFFAOYSA-N
MW297.34 g/mol
LogP0.95
Rot. Bonds4

About 1-(2-methyl-2-methylsulfonylpropyl)benzotriazole-4-carboxylic acid

1-(2-methyl-2-methylsulfonylpropyl)benzotriazole-4-carboxylic acid (PubChem CID 115541966) has the molecular formula C12H15N3O4S and a molecular weight of 297.34 g/mol. Its IUPAC name is 1-(2-methyl-2-methylsulfonylpropyl)benzotriazole-4-carboxylic acid.

Molecular Properties

Compound Name1-(2-methyl-2-methylsulfonylpropyl)benzotriazole-4-carboxylic acid
PubChem CID115541966
Molecular FormulaC12H15N3O4S
Molecular Weight297.34 g/mol
Exact Mass297.08
IUPAC Name1-(2-methyl-2-methylsulfonylpropyl)benzotriazole-4-carboxylic acid
SMILESCC(C)(Cn1nnc2c(C(=O)O)cccc21)S(C)(=O)=O
InChIInChI=1S/C12H15N3O4S/c1-12(2,20(3,18)19)7-15-9-6-4-5-8(11(16)17)10(9)13-14-15/h4-6H,7H2,1-3H3,(H,16,17)
InChIKeyZWRDJYROFYBXQJ-UHFFFAOYSA-N
XLogP0.95
TPSA102.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.34
LogP ≤ 50.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-(2-methyl-2-methylsulfonylpropyl)benzotriazole-5-carboxylic acid
CID 82784076
1-(2-carbamoyloxyethyl)benzotriazole-4-carboxylic acid
CID 83203251
1-[2-(dimethylsulfamoyl)ethyl]benzotriazole-4-carboxylic acid
CID 106337038
1-(3-methoxy-3-oxopropyl)benzotriazole-4-carboxylic acid
CID 113331954
1-[2-[ethyl(methyl)amino]ethyl]benzotriazole-4-carboxylic acid
CID 115541869
1-[(5-ethylthiophen-2-yl)methyl]benzotriazole-4-carboxylic acid
CID 106007478
1-[2-(1-methylpyrazol-3-yl)ethyl]benzotriazole-4-carboxylic acid
CID 106105286
1-hydroxybenzotriazole-4-carboxylic acid
CID 22610969
1-chlorobenzotriazole-4-carboxylic acid
CID 19818323
1-(3,3-dimethylbutan-2-yl)benzotriazole-4-carboxylic acid
CID 113457829
1-[(1-methylpyrrolidin-3-yl)methyl]benzotriazole-4-carboxylic acid
CID 113331949
3-[2-(methanesulfonamido)-2-methylpropyl]benzotriazole-4-carboxylic acid
CID 115931991

Frequently Asked Questions

What is the IUPAC name of 1-(2-methyl-2-methylsulfonylpropyl)benzotriazole-4-carboxylic acid?
The IUPAC name of 1-(2-methyl-2-methylsulfonylpropyl)benzotriazole-4-carboxylic acid (CID 115541966) is 1-(2-methyl-2-methylsulfonylpropyl)benzotriazole-4-carboxylic acid.
What is the SMILES notation for 1-(2-methyl-2-methylsulfonylpropyl)benzotriazole-4-carboxylic acid?
The canonical SMILES for 1-(2-methyl-2-methylsulfonylpropyl)benzotriazole-4-carboxylic acid is CC(C)(Cn1nnc2c(C(=O)O)cccc21)S(C)(=O)=O.
What is the InChIKey of 1-(2-methyl-2-methylsulfonylpropyl)benzotriazole-4-carboxylic acid?
The InChIKey is ZWRDJYROFYBXQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O4S/c1-12(2,20(3,18)19)7-15-9-6-4-5-8(11(16)17)10(9)13-14-15/h4-6H,7H2,1-3H3,(H,16,17).
What are the key properties of 1-(2-methyl-2-methylsulfonylpropyl)benzotriazole-4-carboxylic acid?
1-(2-methyl-2-methylsulfonylpropyl)benzotriazole-4-carboxylic acid has a molecular weight of 297.34 g/mol, XLogP of 0.95, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methyl-2-methylsulfonylpropyl)benzotriazole-4-carboxylic acid is sourced from PubChem (CID 115541966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).