1-[2-(oxan-4-ylsulfonyl)ethyl]triazole-4-carboxylic acid

C10H15N3O5S — CID 62996048

IUPAC1-[2-(oxan-4-ylsulfonyl)ethyl]triazole-4-carboxylic acid
SMILESO=C(O)c1cn(CCS(=O)(=O)C2CCOCC2)nn1
InChIInChI=1S/C10H15N3O5S/c14-10(15)9-7-13(12-11-9)3-6-19(16,17)8-1-4-18-5-2-8/h7-8H,1-6H2,(H,14,15)
InChIKeyKMFIYOXFBKNSLE-UHFFFAOYSA-N
MW289.31 g/mol
LogP-0.43
Rot. Bonds5

About 1-[2-(oxan-4-ylsulfonyl)ethyl]triazole-4-carboxylic acid

1-[2-(oxan-4-ylsulfonyl)ethyl]triazole-4-carboxylic acid (PubChem CID 62996048) has the molecular formula C10H15N3O5S and a molecular weight of 289.31 g/mol. Its IUPAC name is 1-[2-(oxan-4-ylsulfonyl)ethyl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-(oxan-4-ylsulfonyl)ethyl]triazole-4-carboxylic acid
PubChem CID62996048
Molecular FormulaC10H15N3O5S
Molecular Weight289.31 g/mol
Exact Mass289.07
IUPAC Name1-[2-(oxan-4-ylsulfonyl)ethyl]triazole-4-carboxylic acid
SMILESO=C(O)c1cn(CCS(=O)(=O)C2CCOCC2)nn1
InChIInChI=1S/C10H15N3O5S/c14-10(15)9-7-13(12-11-9)3-6-19(16,17)8-1-4-18-5-2-8/h7-8H,1-6H2,(H,14,15)
InChIKeyKMFIYOXFBKNSLE-UHFFFAOYSA-N
XLogP-0.43
TPSA111.38 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.31
LogP ≤ 5-0.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(oxan-4-ylsulfonyl)ethyl]triazole-4-carboxylic acid?
The IUPAC name of 1-[2-(oxan-4-ylsulfonyl)ethyl]triazole-4-carboxylic acid (CID 62996048) is 1-[2-(oxan-4-ylsulfonyl)ethyl]triazole-4-carboxylic acid.
What is the SMILES notation for 1-[2-(oxan-4-ylsulfonyl)ethyl]triazole-4-carboxylic acid?
The canonical SMILES for 1-[2-(oxan-4-ylsulfonyl)ethyl]triazole-4-carboxylic acid is O=C(O)c1cn(CCS(=O)(=O)C2CCOCC2)nn1.
What is the InChIKey of 1-[2-(oxan-4-ylsulfonyl)ethyl]triazole-4-carboxylic acid?
The InChIKey is KMFIYOXFBKNSLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N3O5S/c14-10(15)9-7-13(12-11-9)3-6-19(16,17)8-1-4-18-5-2-8/h7-8H,1-6H2,(H,14,15).
What are the key properties of 1-[2-(oxan-4-ylsulfonyl)ethyl]triazole-4-carboxylic acid?
1-[2-(oxan-4-ylsulfonyl)ethyl]triazole-4-carboxylic acid has a molecular weight of 289.31 g/mol, XLogP of -0.43, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(oxan-4-ylsulfonyl)ethyl]triazole-4-carboxylic acid is sourced from PubChem (CID 62996048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).