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

C9H15N3O2S — CID 19716398

IUPACethyl 2-[(5-ethyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetate
SMILESCCOC(=O)CSc1nnc(CC)n1C
InChIInChI=1S/C9H15N3O2S/c1-4-7-10-11-9(12(7)3)15-6-8(13)14-5-2/h4-6H2,1-3H3
InChIKeyIRNLFICHPAOGTH-UHFFFAOYSA-N
MW229.30 g/mol
LogP1.03
Rot. Bonds5

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

ethyl 2-[(5-ethyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetate (PubChem CID 19716398) has the molecular formula C9H15N3O2S and a molecular weight of 229.30 g/mol. Its IUPAC name is ethyl 2-[(5-ethyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetate.

Molecular Properties

Compound Nameethyl 2-[(5-ethyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetate
PubChem CID19716398
Molecular FormulaC9H15N3O2S
Molecular Weight229.30 g/mol
Exact Mass229.09
IUPAC Nameethyl 2-[(5-ethyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetate
SMILESCCOC(=O)CSc1nnc(CC)n1C
InChIInChI=1S/C9H15N3O2S/c1-4-7-10-11-9(12(7)3)15-6-8(13)14-5-2/h4-6H2,1-3H3
InChIKeyIRNLFICHPAOGTH-UHFFFAOYSA-N
XLogP1.03
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.30
LogP ≤ 51.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl 2-[(5-ethyl-4-methyl-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-[(5-ethyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetate?
The IUPAC name of ethyl 2-[(5-ethyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetate (CID 19716398) is ethyl 2-[(5-ethyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetate.
What is the SMILES notation for ethyl 2-[(5-ethyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetate?
The canonical SMILES for ethyl 2-[(5-ethyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetate is CCOC(=O)CSc1nnc(CC)n1C.
What is the InChIKey of ethyl 2-[(5-ethyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetate?
The InChIKey is IRNLFICHPAOGTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N3O2S/c1-4-7-10-11-9(12(7)3)15-6-8(13)14-5-2/h4-6H2,1-3H3.
What are the key properties of ethyl 2-[(5-ethyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetate?
ethyl 2-[(5-ethyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetate has a molecular weight of 229.30 g/mol, XLogP of 1.03, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(5-ethyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetate is sourced from PubChem (CID 19716398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).