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

C7H11N3O3 — CID 156847383

IUPACethyl 2-(5-oxo-1H-1,2,4-triazol-4-yl)propanoate
SMILESCCOC(=O)C(C)n1cn[nH]c1=O
InChIInChI=1S/C7H11N3O3/c1-3-13-6(11)5(2)10-4-8-9-7(10)12/h4-5H,3H2,1-2H3,(H,9,12)
InChIKeyMKLKOLHOGAFGPS-UHFFFAOYSA-N
MW185.18 g/mol
LogP-0.30
Rot. Bonds3

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

ethyl 2-(5-oxo-1H-1,2,4-triazol-4-yl)propanoate (PubChem CID 156847383) has the molecular formula C7H11N3O3 and a molecular weight of 185.18 g/mol. Its IUPAC name is ethyl 2-(5-oxo-1H-1,2,4-triazol-4-yl)propanoate.

Molecular Properties

Compound Nameethyl 2-(5-oxo-1H-1,2,4-triazol-4-yl)propanoate
PubChem CID156847383
Molecular FormulaC7H11N3O3
Molecular Weight185.18 g/mol
Exact Mass185.08
IUPAC Nameethyl 2-(5-oxo-1H-1,2,4-triazol-4-yl)propanoate
SMILESCCOC(=O)C(C)n1cn[nH]c1=O
InChIInChI=1S/C7H11N3O3/c1-3-13-6(11)5(2)10-4-8-9-7(10)12/h4-5H,3H2,1-2H3,(H,9,12)
InChIKeyMKLKOLHOGAFGPS-UHFFFAOYSA-N
XLogP-0.30
TPSA76.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.18
LogP ≤ 5-0.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

Ethyl 2-(3-bromo-5-oxo-1,5-dihydro-4H-1,2,4-triazol-4-yl)acetate
CID 156847407
ethyl 2-(5-oxo-1H-1,2,4-triazol-4-yl)acetate
CID 156847414
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)propanoate
CID 61499135
2-(5-oxo-1H-1,2,4-triazol-4-yl)propanoic acid
CID 107410225
3-methoxy-2-(5-oxo-1H-1,2,4-triazol-4-yl)propanoic acid
CID 107410385
methyl 2-(3-chloro-5-oxo-1H-1,2,4-triazol-4-yl)propanoate
CID 129966409
methyl 2-(3-amino-5-oxo-4,5-dihydro-1H-1,2,4-triazol-4-yl)acetate
CID 154878849
ethyl 2-(3-amino-5-oxo-4,5-dihydro-1H-1,2,4-triazol-4-yl)acetate
CID 165887935

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(5-oxo-1H-1,2,4-triazol-4-yl)propanoate?
The IUPAC name of ethyl 2-(5-oxo-1H-1,2,4-triazol-4-yl)propanoate (CID 156847383) is ethyl 2-(5-oxo-1H-1,2,4-triazol-4-yl)propanoate.
What is the SMILES notation for ethyl 2-(5-oxo-1H-1,2,4-triazol-4-yl)propanoate?
The canonical SMILES for ethyl 2-(5-oxo-1H-1,2,4-triazol-4-yl)propanoate is CCOC(=O)C(C)n1cn[nH]c1=O.
What is the InChIKey of ethyl 2-(5-oxo-1H-1,2,4-triazol-4-yl)propanoate?
The InChIKey is MKLKOLHOGAFGPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11N3O3/c1-3-13-6(11)5(2)10-4-8-9-7(10)12/h4-5H,3H2,1-2H3,(H,9,12).
What are the key properties of ethyl 2-(5-oxo-1H-1,2,4-triazol-4-yl)propanoate?
ethyl 2-(5-oxo-1H-1,2,4-triazol-4-yl)propanoate has a molecular weight of 185.18 g/mol, XLogP of -0.30, 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)propanoate is sourced from PubChem (CID 156847383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).