ethyl 2-(1H-1,2,4-triazol-5-ylsulfanyl)acetate

C6H9N3O2S — CID 799674

IUPACethyl 2-(1H-1,2,4-triazol-5-ylsulfanyl)acetate
SMILESCCOC(=O)CSc1ncn[nH]1
InChIInChI=1S/C6H9N3O2S/c1-2-11-5(10)3-12-6-7-4-8-9-6/h4H,2-3H2,1H3,(H,7,8,9)
InChIKeyKWRBZESLGXYFOV-UHFFFAOYSA-N
MW187.22 g/mol
LogP0.46
Rot. Bonds4

About ethyl 2-(1H-1,2,4-triazol-5-ylsulfanyl)acetate

ethyl 2-(1H-1,2,4-triazol-5-ylsulfanyl)acetate (PubChem CID 799674) has the molecular formula C6H9N3O2S and a molecular weight of 187.22 g/mol. Its IUPAC name is ethyl 2-(1H-1,2,4-triazol-5-ylsulfanyl)acetate.

Molecular Properties

Compound Nameethyl 2-(1H-1,2,4-triazol-5-ylsulfanyl)acetate
PubChem CID799674
Molecular FormulaC6H9N3O2S
Molecular Weight187.22 g/mol
Exact Mass187.04
IUPAC Nameethyl 2-(1H-1,2,4-triazol-5-ylsulfanyl)acetate
SMILESCCOC(=O)CSc1ncn[nH]1
InChIInChI=1S/C6H9N3O2S/c1-2-11-5(10)3-12-6-7-4-8-9-6/h4H,2-3H2,1H3,(H,7,8,9)
InChIKeyKWRBZESLGXYFOV-UHFFFAOYSA-N
XLogP0.46
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.22
LogP ≤ 50.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 2-(1H-1,2,4-triazol-5-ylsulfanyl)acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 2,5-dimethyl-4-[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]-1H-pyrrole-3-carboxylate
CID 7784929
1-(1H-1,2,4-triazol-5-ylsulfanyl)pentane-2,4-dione
CID 22414245
N-pentan-3-yl-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
CID 7784986
2-(1H-1,2,4-triazol-5-ylsulfanyl)-1-(2,4,5-trimethylphenyl)ethanone
CID 2084314
ethyl 2-(propan-2-ylamino)-4-(1H-1,2,4-triazol-5-ylsulfanyl)butanoate
CID 63033589
1H-1,2,4-triazol-5-ylsulfanylmethyl 2,2-dimethylpropanoate
CID 91662451
N-tert-butyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
CID 575336
ethyl (2S)-2-phenyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetate
CID 720627
5-(methoxymethylsulfanyl)-1H-1,2,4-triazole
CID 21177764
N'-hydroxy-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanimidamide
CID 71393351
1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone
CID 8706887
1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone
CID 8706893

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(1H-1,2,4-triazol-5-ylsulfanyl)acetate?
The IUPAC name of ethyl 2-(1H-1,2,4-triazol-5-ylsulfanyl)acetate (CID 799674) is ethyl 2-(1H-1,2,4-triazol-5-ylsulfanyl)acetate.
What is the SMILES notation for ethyl 2-(1H-1,2,4-triazol-5-ylsulfanyl)acetate?
The canonical SMILES for ethyl 2-(1H-1,2,4-triazol-5-ylsulfanyl)acetate is CCOC(=O)CSc1ncn[nH]1.
What is the InChIKey of ethyl 2-(1H-1,2,4-triazol-5-ylsulfanyl)acetate?
The InChIKey is KWRBZESLGXYFOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9N3O2S/c1-2-11-5(10)3-12-6-7-4-8-9-6/h4H,2-3H2,1H3,(H,7,8,9).
What are the key properties of ethyl 2-(1H-1,2,4-triazol-5-ylsulfanyl)acetate?
ethyl 2-(1H-1,2,4-triazol-5-ylsulfanyl)acetate has a molecular weight of 187.22 g/mol, XLogP of 0.46, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(1H-1,2,4-triazol-5-ylsulfanyl)acetate is sourced from PubChem (CID 799674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).