ethyl 3-(2-methyl-1,2,4-triazol-3-yl)-3-oxopropanoate

C8H11N3O3 — CID 58066099

IUPACethyl 3-(2-methyl-1,2,4-triazol-3-yl)-3-oxopropanoate
SMILESCCOC(=O)CC(=O)c1ncnn1C
InChIInChI=1S/C8H11N3O3/c1-3-14-7(13)4-6(12)8-9-5-10-11(8)2/h5H,3-4H2,1-2H3
InChIKeyIRURHMBKOHNWEO-UHFFFAOYSA-N
MW197.19 g/mol
LogP-0.05
Rot. Bonds4

About ethyl 3-(2-methyl-1,2,4-triazol-3-yl)-3-oxopropanoate

ethyl 3-(2-methyl-1,2,4-triazol-3-yl)-3-oxopropanoate (PubChem CID 58066099) has the molecular formula C8H11N3O3 and a molecular weight of 197.19 g/mol. Its IUPAC name is ethyl 3-(2-methyl-1,2,4-triazol-3-yl)-3-oxopropanoate.

Molecular Properties

Compound Nameethyl 3-(2-methyl-1,2,4-triazol-3-yl)-3-oxopropanoate
PubChem CID58066099
Molecular FormulaC8H11N3O3
Molecular Weight197.19 g/mol
Exact Mass197.08
IUPAC Nameethyl 3-(2-methyl-1,2,4-triazol-3-yl)-3-oxopropanoate
SMILESCCOC(=O)CC(=O)c1ncnn1C
InChIInChI=1S/C8H11N3O3/c1-3-14-7(13)4-6(12)8-9-5-10-11(8)2/h5H,3-4H2,1-2H3
InChIKeyIRURHMBKOHNWEO-UHFFFAOYSA-N
XLogP-0.05
TPSA74.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.19
LogP ≤ 5-0.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze ethyl 3-(2-methyl-1,2,4-triazol-3-yl)-3-oxopropanoate 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 3-(2-methyl-1,2,4-triazol-3-yl)-3-oxopropanoate?
The IUPAC name of ethyl 3-(2-methyl-1,2,4-triazol-3-yl)-3-oxopropanoate (CID 58066099) is ethyl 3-(2-methyl-1,2,4-triazol-3-yl)-3-oxopropanoate.
What is the SMILES notation for ethyl 3-(2-methyl-1,2,4-triazol-3-yl)-3-oxopropanoate?
The canonical SMILES for ethyl 3-(2-methyl-1,2,4-triazol-3-yl)-3-oxopropanoate is CCOC(=O)CC(=O)c1ncnn1C.
What is the InChIKey of ethyl 3-(2-methyl-1,2,4-triazol-3-yl)-3-oxopropanoate?
The InChIKey is IRURHMBKOHNWEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N3O3/c1-3-14-7(13)4-6(12)8-9-5-10-11(8)2/h5H,3-4H2,1-2H3.
What are the key properties of ethyl 3-(2-methyl-1,2,4-triazol-3-yl)-3-oxopropanoate?
ethyl 3-(2-methyl-1,2,4-triazol-3-yl)-3-oxopropanoate has a molecular weight of 197.19 g/mol, XLogP of -0.05, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(2-methyl-1,2,4-triazol-3-yl)-3-oxopropanoate is sourced from PubChem (CID 58066099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).