ethyl 2-(5-oxo-4H-1,2,4-triazol-1-yl)acetate

C6H9N3O3 — CID 140989151

IUPACethyl 2-(5-oxo-4H-1,2,4-triazol-1-yl)acetate
SMILESCCOC(=O)Cn1nc[nH]c1=O
InChIInChI=1S/C6H9N3O3/c1-2-12-5(10)3-9-6(11)7-4-8-9/h4H,2-3H2,1H3,(H,7,8,11)
InChIKeySZMVOTFRDNNRBO-UHFFFAOYSA-N
MW171.16 g/mol
LogP-0.87
Rot. Bonds3

About ethyl 2-(5-oxo-4H-1,2,4-triazol-1-yl)acetate

ethyl 2-(5-oxo-4H-1,2,4-triazol-1-yl)acetate (PubChem CID 140989151) has the molecular formula C6H9N3O3 and a molecular weight of 171.16 g/mol. Its IUPAC name is ethyl 2-(5-oxo-4H-1,2,4-triazol-1-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(5-oxo-4H-1,2,4-triazol-1-yl)acetate
PubChem CID140989151
Molecular FormulaC6H9N3O3
Molecular Weight171.16 g/mol
Exact Mass171.06
IUPAC Nameethyl 2-(5-oxo-4H-1,2,4-triazol-1-yl)acetate
SMILESCCOC(=O)Cn1nc[nH]c1=O
InChIInChI=1S/C6H9N3O3/c1-2-12-5(10)3-9-6(11)7-4-8-9/h4H,2-3H2,1H3,(H,7,8,11)
InChIKeySZMVOTFRDNNRBO-UHFFFAOYSA-N
XLogP-0.87
TPSA76.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.16
LogP ≤ 5-0.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 2-(5-oxo-4H-1,2,4-triazol-1-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

Related Compounds

Ethyl 2-fluoro-2-(4-methyl-5-oxo-1,2,4-triazol-1-yl)acetate
CID 81946323
2-(2-methoxyethyl)-4H-1,2,4-triazol-3-one
CID 137030711
ethyl 2-(5-oxo-1H-1,2,4-triazol-4-yl)acetate
CID 156847414
ethyl 1-methyl-5-oxo-4H-1,2,4-triazole-3-carboxylate
CID 172235655
ethyl 1-ethyl-5-oxo-4H-1,2,4-triazole-3-carboxylate
CID 172236116
Butyl 2-(4-methyl-5-oxo-1,2,4-triazol-1-yl)acetate
CID 81946361
Ethyl 2-(4-methyl-5-oxo-1,2,4-triazol-1-yl)acetate
CID 81947198
Methyl 2-(4-methyl-5-oxo-1,2,4-triazol-1-yl)acetate
CID 81947239
methyl (3-bromo-5-hydroxy-1H-1,2,4-triazol-1-yl)acetate
CID 135636905

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(5-oxo-4H-1,2,4-triazol-1-yl)acetate?
The IUPAC name of ethyl 2-(5-oxo-4H-1,2,4-triazol-1-yl)acetate (CID 140989151) is ethyl 2-(5-oxo-4H-1,2,4-triazol-1-yl)acetate.
What is the SMILES notation for ethyl 2-(5-oxo-4H-1,2,4-triazol-1-yl)acetate?
The canonical SMILES for ethyl 2-(5-oxo-4H-1,2,4-triazol-1-yl)acetate is CCOC(=O)Cn1nc[nH]c1=O.
What is the InChIKey of ethyl 2-(5-oxo-4H-1,2,4-triazol-1-yl)acetate?
The InChIKey is SZMVOTFRDNNRBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9N3O3/c1-2-12-5(10)3-9-6(11)7-4-8-9/h4H,2-3H2,1H3,(H,7,8,11).
What are the key properties of ethyl 2-(5-oxo-4H-1,2,4-triazol-1-yl)acetate?
ethyl 2-(5-oxo-4H-1,2,4-triazol-1-yl)acetate has a molecular weight of 171.16 g/mol, XLogP of -0.87, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(5-oxo-4H-1,2,4-triazol-1-yl)acetate is sourced from PubChem (CID 140989151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).