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

C13H16N4O2S — CID 6469571

IUPACethyl 2-[(4-ethyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetate
SMILESCCOC(=O)CSc1nnc(-c2ccccn2)n1CC
InChIInChI=1S/C13H16N4O2S/c1-3-17-12(10-7-5-6-8-14-10)15-16-13(17)20-9-11(18)19-4-2/h5-8H,3-4,9H2,1-2H3
InChIKeyDBGDJHLQNPPJSW-UHFFFAOYSA-N
MW292.36 g/mol
LogP2.02
Rot. Bonds6

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

ethyl 2-[(4-ethyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetate (PubChem CID 6469571) has the molecular formula C13H16N4O2S and a molecular weight of 292.36 g/mol. Its IUPAC name is ethyl 2-[(4-ethyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetate.

Molecular Properties

Compound Nameethyl 2-[(4-ethyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetate
PubChem CID6469571
Molecular FormulaC13H16N4O2S
Molecular Weight292.36 g/mol
Exact Mass292.10
IUPAC Nameethyl 2-[(4-ethyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetate
SMILESCCOC(=O)CSc1nnc(-c2ccccn2)n1CC
InChIInChI=1S/C13H16N4O2S/c1-3-17-12(10-7-5-6-8-14-10)15-16-13(17)20-9-11(18)19-4-2/h5-8H,3-4,9H2,1-2H3
InChIKeyDBGDJHLQNPPJSW-UHFFFAOYSA-N
XLogP2.02
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.36
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze ethyl 2-[(4-ethyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]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-[(4-ethyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetate?
The IUPAC name of ethyl 2-[(4-ethyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetate (CID 6469571) is ethyl 2-[(4-ethyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetate.
What is the SMILES notation for ethyl 2-[(4-ethyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetate?
The canonical SMILES for ethyl 2-[(4-ethyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetate is CCOC(=O)CSc1nnc(-c2ccccn2)n1CC.
What is the InChIKey of ethyl 2-[(4-ethyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetate?
The InChIKey is DBGDJHLQNPPJSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O2S/c1-3-17-12(10-7-5-6-8-14-10)15-16-13(17)20-9-11(18)19-4-2/h5-8H,3-4,9H2,1-2H3.
What are the key properties of ethyl 2-[(4-ethyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetate?
ethyl 2-[(4-ethyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetate has a molecular weight of 292.36 g/mol, XLogP of 2.02, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(4-ethyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetate is sourced from PubChem (CID 6469571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).