ethyl 2-[3-amino-5-(2-ethoxy-2-oxoethyl)sulfanyl-1,2,4-triazol-4-yl]acetate

C10H16N4O4S — CID 9146000

IUPACethyl 2-[3-amino-5-(2-ethoxy-2-oxoethyl)sulfanyl-1,2,4-triazol-4-yl]acetate
SMILESCCOC(=O)CSc1nnc(N)n1CC(=O)OCC
InChIInChI=1S/C10H16N4O4S/c1-3-17-7(15)5-14-9(11)12-13-10(14)19-6-8(16)18-4-2/h3-6H2,1-2H3,(H2,11,12)
InChIKeyFDDVOPHXGIVXRA-UHFFFAOYSA-N
MW288.33 g/mol
LogP0.08
Rot. Bonds7

About ethyl 2-[3-amino-5-(2-ethoxy-2-oxoethyl)sulfanyl-1,2,4-triazol-4-yl]acetate

ethyl 2-[3-amino-5-(2-ethoxy-2-oxoethyl)sulfanyl-1,2,4-triazol-4-yl]acetate (PubChem CID 9146000) has the molecular formula C10H16N4O4S and a molecular weight of 288.33 g/mol. Its IUPAC name is ethyl 2-[3-amino-5-(2-ethoxy-2-oxoethyl)sulfanyl-1,2,4-triazol-4-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[3-amino-5-(2-ethoxy-2-oxoethyl)sulfanyl-1,2,4-triazol-4-yl]acetate
PubChem CID9146000
Molecular FormulaC10H16N4O4S
Molecular Weight288.33 g/mol
Exact Mass288.09
IUPAC Nameethyl 2-[3-amino-5-(2-ethoxy-2-oxoethyl)sulfanyl-1,2,4-triazol-4-yl]acetate
SMILESCCOC(=O)CSc1nnc(N)n1CC(=O)OCC
InChIInChI=1S/C10H16N4O4S/c1-3-17-7(15)5-14-9(11)12-13-10(14)19-6-8(16)18-4-2/h3-6H2,1-2H3,(H2,11,12)
InChIKeyFDDVOPHXGIVXRA-UHFFFAOYSA-N
XLogP0.08
TPSA109.33 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.33
LogP ≤ 50.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze ethyl 2-[3-amino-5-(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-amino-5-(2-ethoxy-2-oxoethyl)sulfanyl-1,2,4-triazol-4-yl]acetate?
The IUPAC name of ethyl 2-[3-amino-5-(2-ethoxy-2-oxoethyl)sulfanyl-1,2,4-triazol-4-yl]acetate (CID 9146000) is ethyl 2-[3-amino-5-(2-ethoxy-2-oxoethyl)sulfanyl-1,2,4-triazol-4-yl]acetate.
What is the SMILES notation for ethyl 2-[3-amino-5-(2-ethoxy-2-oxoethyl)sulfanyl-1,2,4-triazol-4-yl]acetate?
The canonical SMILES for ethyl 2-[3-amino-5-(2-ethoxy-2-oxoethyl)sulfanyl-1,2,4-triazol-4-yl]acetate is CCOC(=O)CSc1nnc(N)n1CC(=O)OCC.
What is the InChIKey of ethyl 2-[3-amino-5-(2-ethoxy-2-oxoethyl)sulfanyl-1,2,4-triazol-4-yl]acetate?
The InChIKey is FDDVOPHXGIVXRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N4O4S/c1-3-17-7(15)5-14-9(11)12-13-10(14)19-6-8(16)18-4-2/h3-6H2,1-2H3,(H2,11,12).
What are the key properties of ethyl 2-[3-amino-5-(2-ethoxy-2-oxoethyl)sulfanyl-1,2,4-triazol-4-yl]acetate?
ethyl 2-[3-amino-5-(2-ethoxy-2-oxoethyl)sulfanyl-1,2,4-triazol-4-yl]acetate has a molecular weight of 288.33 g/mol, XLogP of 0.08, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-amino-5-(2-ethoxy-2-oxoethyl)sulfanyl-1,2,4-triazol-4-yl]acetate is sourced from PubChem (CID 9146000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).