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

C6H9N3O3 — CID 156847414

IUPACethyl 2-(5-oxo-1H-1,2,4-triazol-4-yl)acetate
SMILESCCOC(=O)Cn1cn[nH]c1=O
InChIInChI=1S/C6H9N3O3/c1-2-12-5(10)3-9-4-7-8-6(9)11/h4H,2-3H2,1H3,(H,8,11)
InChIKeyTURMFCQJACAGTL-UHFFFAOYSA-N
MW171.16 g/mol
LogP-0.87
Rot. Bonds3

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

ethyl 2-(5-oxo-1H-1,2,4-triazol-4-yl)acetate (PubChem CID 156847414) has the molecular formula C6H9N3O3 and a molecular weight of 171.16 g/mol. Its IUPAC name is ethyl 2-(5-oxo-1H-1,2,4-triazol-4-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(5-oxo-1H-1,2,4-triazol-4-yl)acetate
PubChem CID156847414
Molecular FormulaC6H9N3O3
Molecular Weight171.16 g/mol
Exact Mass171.06
IUPAC Nameethyl 2-(5-oxo-1H-1,2,4-triazol-4-yl)acetate
SMILESCCOC(=O)Cn1cn[nH]c1=O
InChIInChI=1S/C6H9N3O3/c1-2-12-5(10)3-9-4-7-8-6(9)11/h4H,2-3H2,1H3,(H,8,11)
InChIKeyTURMFCQJACAGTL-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

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Related Compounds

4-(2-methoxyethyl)-1H-1,2,4-triazol-5-one
CID 115393637
ethyl 2-(5-oxo-4H-1,2,4-triazol-1-yl)acetate
CID 140989151
ethyl 2-(5-oxo-1H-1,2,4-triazol-4-yl)propanoate
CID 156847383
Ethyl 2-(3-bromo-5-oxo-1,5-dihydro-4H-1,2,4-triazol-4-yl)acetate
CID 156847407
Ethyl 2-(3-bromo-5-oxo-1,5-dihydro-4H-1,2,4-triazol-4-yl)propanoate
CID 156847478
2-(5-oxo-1H-1,2,4-triazol-4-yl)ethyl acetate
CID 156847483
2-(3-bromo-5-oxo-1H-1,2,4-triazol-4-yl)ethyl acetate
CID 156847503
ethyl 2-(5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetate
CID 13693718
methyl 2-(3-chloro-5-oxo-1H-1,2,4-triazol-4-yl)acetate
CID 55267716
Ethyl 2-(4-methyl-5-oxo-1,2,4-triazol-1-yl)acetate
CID 81947198
methyl 2-(3-chloro-5-oxo-1H-1,2,4-triazol-4-yl)propanoate
CID 129966409
Methyl 2-(1-methyl-5-oxo-1,2,4-triazol-4-yl)acetate
CID 130619281

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(5-oxo-1H-1,2,4-triazol-4-yl)acetate?
The IUPAC name of ethyl 2-(5-oxo-1H-1,2,4-triazol-4-yl)acetate (CID 156847414) is ethyl 2-(5-oxo-1H-1,2,4-triazol-4-yl)acetate.
What is the SMILES notation for ethyl 2-(5-oxo-1H-1,2,4-triazol-4-yl)acetate?
The canonical SMILES for ethyl 2-(5-oxo-1H-1,2,4-triazol-4-yl)acetate is CCOC(=O)Cn1cn[nH]c1=O.
What is the InChIKey of ethyl 2-(5-oxo-1H-1,2,4-triazol-4-yl)acetate?
The InChIKey is TURMFCQJACAGTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9N3O3/c1-2-12-5(10)3-9-4-7-8-6(9)11/h4H,2-3H2,1H3,(H,8,11).
What are the key properties of ethyl 2-(5-oxo-1H-1,2,4-triazol-4-yl)acetate?
ethyl 2-(5-oxo-1H-1,2,4-triazol-4-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-1H-1,2,4-triazol-4-yl)acetate is sourced from PubChem (CID 156847414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).