3-(2-methyl-2-methylsulfonylpropyl)benzotriazole-5-carboxylic acid

C12H15N3O4S — CID 82784076

IUPAC3-(2-methyl-2-methylsulfonylpropyl)benzotriazole-5-carboxylic acid
SMILESCC(C)(Cn1nnc2ccc(C(=O)O)cc21)S(C)(=O)=O
InChIInChI=1S/C12H15N3O4S/c1-12(2,20(3,18)19)7-15-10-6-8(11(16)17)4-5-9(10)13-14-15/h4-6H,7H2,1-3H3,(H,16,17)
InChIKeyIEANFUSIBNHFGK-UHFFFAOYSA-N
MW297.34 g/mol
LogP0.95
Rot. Bonds4

About 3-(2-methyl-2-methylsulfonylpropyl)benzotriazole-5-carboxylic acid

3-(2-methyl-2-methylsulfonylpropyl)benzotriazole-5-carboxylic acid (PubChem CID 82784076) has the molecular formula C12H15N3O4S and a molecular weight of 297.34 g/mol. Its IUPAC name is 3-(2-methyl-2-methylsulfonylpropyl)benzotriazole-5-carboxylic acid.

Molecular Properties

Compound Name3-(2-methyl-2-methylsulfonylpropyl)benzotriazole-5-carboxylic acid
PubChem CID82784076
Molecular FormulaC12H15N3O4S
Molecular Weight297.34 g/mol
Exact Mass297.08
IUPAC Name3-(2-methyl-2-methylsulfonylpropyl)benzotriazole-5-carboxylic acid
SMILESCC(C)(Cn1nnc2ccc(C(=O)O)cc21)S(C)(=O)=O
InChIInChI=1S/C12H15N3O4S/c1-12(2,20(3,18)19)7-15-10-6-8(11(16)17)4-5-9(10)13-14-15/h4-6H,7H2,1-3H3,(H,16,17)
InChIKeyIEANFUSIBNHFGK-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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Frequently Asked Questions

What is the IUPAC name of 3-(2-methyl-2-methylsulfonylpropyl)benzotriazole-5-carboxylic acid?
The IUPAC name of 3-(2-methyl-2-methylsulfonylpropyl)benzotriazole-5-carboxylic acid (CID 82784076) is 3-(2-methyl-2-methylsulfonylpropyl)benzotriazole-5-carboxylic acid.
What is the SMILES notation for 3-(2-methyl-2-methylsulfonylpropyl)benzotriazole-5-carboxylic acid?
The canonical SMILES for 3-(2-methyl-2-methylsulfonylpropyl)benzotriazole-5-carboxylic acid is CC(C)(Cn1nnc2ccc(C(=O)O)cc21)S(C)(=O)=O.
What is the InChIKey of 3-(2-methyl-2-methylsulfonylpropyl)benzotriazole-5-carboxylic acid?
The InChIKey is IEANFUSIBNHFGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O4S/c1-12(2,20(3,18)19)7-15-10-6-8(11(16)17)4-5-9(10)13-14-15/h4-6H,7H2,1-3H3,(H,16,17).
What are the key properties of 3-(2-methyl-2-methylsulfonylpropyl)benzotriazole-5-carboxylic acid?
3-(2-methyl-2-methylsulfonylpropyl)benzotriazole-5-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 3-(2-methyl-2-methylsulfonylpropyl)benzotriazole-5-carboxylic acid is sourced from PubChem (CID 82784076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).