1-(2-ethylsulfanylethyl)triazole-4-carboxylic acid

C7H11N3O2S — CID 29082364

IUPAC1-(2-ethylsulfanylethyl)triazole-4-carboxylic acid
SMILESCCSCCn1cc(C(=O)O)nn1
InChIInChI=1S/C7H11N3O2S/c1-2-13-4-3-10-5-6(7(11)12)8-9-10/h5H,2-4H2,1H3,(H,11,12)
InChIKeyLJEUBIYAHOSPCU-UHFFFAOYSA-N
MW201.25 g/mol
LogP0.73
Rot. Bonds5

About 1-(2-ethylsulfanylethyl)triazole-4-carboxylic acid

1-(2-ethylsulfanylethyl)triazole-4-carboxylic acid (PubChem CID 29082364) has the molecular formula C7H11N3O2S and a molecular weight of 201.25 g/mol. Its IUPAC name is 1-(2-ethylsulfanylethyl)triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-(2-ethylsulfanylethyl)triazole-4-carboxylic acid
PubChem CID29082364
Molecular FormulaC7H11N3O2S
Molecular Weight201.25 g/mol
Exact Mass201.06
IUPAC Name1-(2-ethylsulfanylethyl)triazole-4-carboxylic acid
SMILESCCSCCn1cc(C(=O)O)nn1
InChIInChI=1S/C7H11N3O2S/c1-2-13-4-3-10-5-6(7(11)12)8-9-10/h5H,2-4H2,1H3,(H,11,12)
InChIKeyLJEUBIYAHOSPCU-UHFFFAOYSA-N
XLogP0.73
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.25
LogP ≤ 50.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2-ethylsulfanylethyl)triazole-4-carboxylic acid?
The IUPAC name of 1-(2-ethylsulfanylethyl)triazole-4-carboxylic acid (CID 29082364) is 1-(2-ethylsulfanylethyl)triazole-4-carboxylic acid.
What is the SMILES notation for 1-(2-ethylsulfanylethyl)triazole-4-carboxylic acid?
The canonical SMILES for 1-(2-ethylsulfanylethyl)triazole-4-carboxylic acid is CCSCCn1cc(C(=O)O)nn1.
What is the InChIKey of 1-(2-ethylsulfanylethyl)triazole-4-carboxylic acid?
The InChIKey is LJEUBIYAHOSPCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11N3O2S/c1-2-13-4-3-10-5-6(7(11)12)8-9-10/h5H,2-4H2,1H3,(H,11,12).
What are the key properties of 1-(2-ethylsulfanylethyl)triazole-4-carboxylic acid?
1-(2-ethylsulfanylethyl)triazole-4-carboxylic acid has a molecular weight of 201.25 g/mol, XLogP of 0.73, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethylsulfanylethyl)triazole-4-carboxylic acid is sourced from PubChem (CID 29082364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).