1-(2-ethylsulfonylethyl)-5-methyltriazole-4-carboxylic acid

C8H13N3O4S — CID 62054039

IUPAC1-(2-ethylsulfonylethyl)-5-methyltriazole-4-carboxylic acid
SMILESCCS(=O)(=O)CCn1nnc(C(=O)O)c1C
InChIInChI=1S/C8H13N3O4S/c1-3-16(14,15)5-4-11-6(2)7(8(12)13)9-10-11/h3-5H2,1-2H3,(H,12,13)
InChIKeyOHNNWADDEKJYTM-UHFFFAOYSA-N
MW247.28 g/mol
LogP-0.28
Rot. Bonds5

About 1-(2-ethylsulfonylethyl)-5-methyltriazole-4-carboxylic acid

1-(2-ethylsulfonylethyl)-5-methyltriazole-4-carboxylic acid (PubChem CID 62054039) has the molecular formula C8H13N3O4S and a molecular weight of 247.28 g/mol. Its IUPAC name is 1-(2-ethylsulfonylethyl)-5-methyltriazole-4-carboxylic acid.

Molecular Properties

Compound Name1-(2-ethylsulfonylethyl)-5-methyltriazole-4-carboxylic acid
PubChem CID62054039
Molecular FormulaC8H13N3O4S
Molecular Weight247.28 g/mol
Exact Mass247.06
IUPAC Name1-(2-ethylsulfonylethyl)-5-methyltriazole-4-carboxylic acid
SMILESCCS(=O)(=O)CCn1nnc(C(=O)O)c1C
InChIInChI=1S/C8H13N3O4S/c1-3-16(14,15)5-4-11-6(2)7(8(12)13)9-10-11/h3-5H2,1-2H3,(H,12,13)
InChIKeyOHNNWADDEKJYTM-UHFFFAOYSA-N
XLogP-0.28
TPSA102.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.28
LogP ≤ 5-0.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(2-ethylsulfonylethyl)-5-methyltriazole-4-carboxylic acid?
The IUPAC name of 1-(2-ethylsulfonylethyl)-5-methyltriazole-4-carboxylic acid (CID 62054039) is 1-(2-ethylsulfonylethyl)-5-methyltriazole-4-carboxylic acid.
What is the SMILES notation for 1-(2-ethylsulfonylethyl)-5-methyltriazole-4-carboxylic acid?
The canonical SMILES for 1-(2-ethylsulfonylethyl)-5-methyltriazole-4-carboxylic acid is CCS(=O)(=O)CCn1nnc(C(=O)O)c1C.
What is the InChIKey of 1-(2-ethylsulfonylethyl)-5-methyltriazole-4-carboxylic acid?
The InChIKey is OHNNWADDEKJYTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N3O4S/c1-3-16(14,15)5-4-11-6(2)7(8(12)13)9-10-11/h3-5H2,1-2H3,(H,12,13).
What are the key properties of 1-(2-ethylsulfonylethyl)-5-methyltriazole-4-carboxylic acid?
1-(2-ethylsulfonylethyl)-5-methyltriazole-4-carboxylic acid has a molecular weight of 247.28 g/mol, XLogP of -0.28, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethylsulfonylethyl)-5-methyltriazole-4-carboxylic acid is sourced from PubChem (CID 62054039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).