ethyl 2-[3-(2-ethoxy-2-oxoethyl)sulfanyl-1,2,4-triazol-4-yl]acetate

C10H15N3O4S — CID 5047064

IUPACethyl 2-[3-(2-ethoxy-2-oxoethyl)sulfanyl-1,2,4-triazol-4-yl]acetate
SMILESCCOC(=O)CSc1nncn1CC(=O)OCC
InChIInChI=1S/C10H15N3O4S/c1-3-16-8(14)5-13-7-11-12-10(13)18-6-9(15)17-4-2/h7H,3-6H2,1-2H3
InChIKeySRTYBZOWEPLHCP-UHFFFAOYSA-N
MW273.31 g/mol
LogP0.50
Rot. Bonds7

About ethyl 2-[3-(2-ethoxy-2-oxoethyl)sulfanyl-1,2,4-triazol-4-yl]acetate

ethyl 2-[3-(2-ethoxy-2-oxoethyl)sulfanyl-1,2,4-triazol-4-yl]acetate (PubChem CID 5047064) has the molecular formula C10H15N3O4S and a molecular weight of 273.31 g/mol. Its IUPAC name is ethyl 2-[3-(2-ethoxy-2-oxoethyl)sulfanyl-1,2,4-triazol-4-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[3-(2-ethoxy-2-oxoethyl)sulfanyl-1,2,4-triazol-4-yl]acetate
PubChem CID5047064
Molecular FormulaC10H15N3O4S
Molecular Weight273.31 g/mol
Exact Mass273.08
IUPAC Nameethyl 2-[3-(2-ethoxy-2-oxoethyl)sulfanyl-1,2,4-triazol-4-yl]acetate
SMILESCCOC(=O)CSc1nncn1CC(=O)OCC
InChIInChI=1S/C10H15N3O4S/c1-3-16-8(14)5-13-7-11-12-10(13)18-6-9(15)17-4-2/h7H,3-6H2,1-2H3
InChIKeySRTYBZOWEPLHCP-UHFFFAOYSA-N
XLogP0.50
TPSA83.31 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.31
LogP ≤ 50.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze ethyl 2-[3-(2-ethoxy-2-oxoethyl)sulfanyl-1,2,4-triazol-4-yl]acetate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-(2-ethoxy-2-oxoethyl)sulfanyl-1,2,4-triazol-4-yl]acetate?
The IUPAC name of ethyl 2-[3-(2-ethoxy-2-oxoethyl)sulfanyl-1,2,4-triazol-4-yl]acetate (CID 5047064) is ethyl 2-[3-(2-ethoxy-2-oxoethyl)sulfanyl-1,2,4-triazol-4-yl]acetate.
What is the SMILES notation for ethyl 2-[3-(2-ethoxy-2-oxoethyl)sulfanyl-1,2,4-triazol-4-yl]acetate?
The canonical SMILES for ethyl 2-[3-(2-ethoxy-2-oxoethyl)sulfanyl-1,2,4-triazol-4-yl]acetate is CCOC(=O)CSc1nncn1CC(=O)OCC.
What is the InChIKey of ethyl 2-[3-(2-ethoxy-2-oxoethyl)sulfanyl-1,2,4-triazol-4-yl]acetate?
The InChIKey is SRTYBZOWEPLHCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N3O4S/c1-3-16-8(14)5-13-7-11-12-10(13)18-6-9(15)17-4-2/h7H,3-6H2,1-2H3.
What are the key properties of ethyl 2-[3-(2-ethoxy-2-oxoethyl)sulfanyl-1,2,4-triazol-4-yl]acetate?
ethyl 2-[3-(2-ethoxy-2-oxoethyl)sulfanyl-1,2,4-triazol-4-yl]acetate has a molecular weight of 273.31 g/mol, XLogP of 0.50, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-(2-ethoxy-2-oxoethyl)sulfanyl-1,2,4-triazol-4-yl]acetate is sourced from PubChem (CID 5047064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).