5-(5,5-dimethyl-4-methylsulfonyloxyhexyl)-2H-triazole-4-carboxylic acid

C12H21N3O5S — CID 118627133

IUPAC5-(5,5-dimethyl-4-methylsulfonyloxyhexyl)-2H-triazole-4-carboxylic acid
SMILESCC(C)(C)C(CCCc1n[nH]nc1C(=O)O)OS(C)(=O)=O
InChIInChI=1S/C12H21N3O5S/c1-12(2,3)9(20-21(4,18)19)7-5-6-8-10(11(16)17)14-15-13-8/h9H,5-7H2,1-4H3,(H,16,17)(H,13,14,15)
InChIKeyITHNDLYETZFSTF-UHFFFAOYSA-N
MW319.38 g/mol
LogP1.22
Rot. Bonds7

About 5-(5,5-dimethyl-4-methylsulfonyloxyhexyl)-2H-triazole-4-carboxylic acid

5-(5,5-dimethyl-4-methylsulfonyloxyhexyl)-2H-triazole-4-carboxylic acid (PubChem CID 118627133) has the molecular formula C12H21N3O5S and a molecular weight of 319.38 g/mol. Its IUPAC name is 5-(5,5-dimethyl-4-methylsulfonyloxyhexyl)-2H-triazole-4-carboxylic acid.

Molecular Properties

Compound Name5-(5,5-dimethyl-4-methylsulfonyloxyhexyl)-2H-triazole-4-carboxylic acid
PubChem CID118627133
Molecular FormulaC12H21N3O5S
Molecular Weight319.38 g/mol
Exact Mass319.12
IUPAC Name5-(5,5-dimethyl-4-methylsulfonyloxyhexyl)-2H-triazole-4-carboxylic acid
SMILESCC(C)(C)C(CCCc1n[nH]nc1C(=O)O)OS(C)(=O)=O
InChIInChI=1S/C12H21N3O5S/c1-12(2,3)9(20-21(4,18)19)7-5-6-8-10(11(16)17)14-15-13-8/h9H,5-7H2,1-4H3,(H,16,17)(H,13,14,15)
InChIKeyITHNDLYETZFSTF-UHFFFAOYSA-N
XLogP1.22
TPSA122.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.38
LogP ≤ 51.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(5,5-dimethyl-4-methylsulfonyloxyhexyl)-2H-triazole-4-carboxylic acid?
The IUPAC name of 5-(5,5-dimethyl-4-methylsulfonyloxyhexyl)-2H-triazole-4-carboxylic acid (CID 118627133) is 5-(5,5-dimethyl-4-methylsulfonyloxyhexyl)-2H-triazole-4-carboxylic acid.
What is the SMILES notation for 5-(5,5-dimethyl-4-methylsulfonyloxyhexyl)-2H-triazole-4-carboxylic acid?
The canonical SMILES for 5-(5,5-dimethyl-4-methylsulfonyloxyhexyl)-2H-triazole-4-carboxylic acid is CC(C)(C)C(CCCc1n[nH]nc1C(=O)O)OS(C)(=O)=O.
What is the InChIKey of 5-(5,5-dimethyl-4-methylsulfonyloxyhexyl)-2H-triazole-4-carboxylic acid?
The InChIKey is ITHNDLYETZFSTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O5S/c1-12(2,3)9(20-21(4,18)19)7-5-6-8-10(11(16)17)14-15-13-8/h9H,5-7H2,1-4H3,(H,16,17)(H,13,14,15).
What are the key properties of 5-(5,5-dimethyl-4-methylsulfonyloxyhexyl)-2H-triazole-4-carboxylic acid?
5-(5,5-dimethyl-4-methylsulfonyloxyhexyl)-2H-triazole-4-carboxylic acid has a molecular weight of 319.38 g/mol, XLogP of 1.22, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5,5-dimethyl-4-methylsulfonyloxyhexyl)-2H-triazole-4-carboxylic acid is sourced from PubChem (CID 118627133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).