ethyl 2-(4-sulfanyltriazol-1-yl)acetate

C6H9N3O2S — CID 20545288

IUPACethyl 2-(4-sulfanyltriazol-1-yl)acetate
SMILESCCOC(=O)Cn1cc(S)nn1
InChIInChI=1S/C6H9N3O2S/c1-2-11-6(10)4-9-3-5(12)7-8-9/h3,12H,2,4H2,1H3
InChIKeyTUNAFIJXUSMPHW-UHFFFAOYSA-N
MW187.22 g/mol
LogP0.13
Rot. Bonds3

About ethyl 2-(4-sulfanyltriazol-1-yl)acetate

ethyl 2-(4-sulfanyltriazol-1-yl)acetate (PubChem CID 20545288) has the molecular formula C6H9N3O2S and a molecular weight of 187.22 g/mol. Its IUPAC name is ethyl 2-(4-sulfanyltriazol-1-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(4-sulfanyltriazol-1-yl)acetate
PubChem CID20545288
Molecular FormulaC6H9N3O2S
Molecular Weight187.22 g/mol
Exact Mass187.04
IUPAC Nameethyl 2-(4-sulfanyltriazol-1-yl)acetate
SMILESCCOC(=O)Cn1cc(S)nn1
InChIInChI=1S/C6H9N3O2S/c1-2-11-6(10)4-9-3-5(12)7-8-9/h3,12H,2,4H2,1H3
InChIKeyTUNAFIJXUSMPHW-UHFFFAOYSA-N
XLogP0.13
TPSA57.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.22
LogP ≤ 50.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-sulfanyltriazol-1-yl)acetate?
The IUPAC name of ethyl 2-(4-sulfanyltriazol-1-yl)acetate (CID 20545288) is ethyl 2-(4-sulfanyltriazol-1-yl)acetate.
What is the SMILES notation for ethyl 2-(4-sulfanyltriazol-1-yl)acetate?
The canonical SMILES for ethyl 2-(4-sulfanyltriazol-1-yl)acetate is CCOC(=O)Cn1cc(S)nn1.
What is the InChIKey of ethyl 2-(4-sulfanyltriazol-1-yl)acetate?
The InChIKey is TUNAFIJXUSMPHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9N3O2S/c1-2-11-6(10)4-9-3-5(12)7-8-9/h3,12H,2,4H2,1H3.
What are the key properties of ethyl 2-(4-sulfanyltriazol-1-yl)acetate?
ethyl 2-(4-sulfanyltriazol-1-yl)acetate has a molecular weight of 187.22 g/mol, XLogP of 0.13, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-sulfanyltriazol-1-yl)acetate is sourced from PubChem (CID 20545288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).