ethyl 3-(5-oxo-1H-1,2,4-triazol-4-yl)propanoate

C7H11N3O3 — CID 156847354

IUPACethyl 3-(5-oxo-1H-1,2,4-triazol-4-yl)propanoate
SMILESCCOC(=O)CCn1cn[nH]c1=O
InChIInChI=1S/C7H11N3O3/c1-2-13-6(11)3-4-10-5-8-9-7(10)12/h5H,2-4H2,1H3,(H,9,12)
InChIKeyVXJQTYKJIAJXIE-UHFFFAOYSA-N
MW185.18 g/mol
LogP-0.48
Rot. Bonds4

About ethyl 3-(5-oxo-1H-1,2,4-triazol-4-yl)propanoate

ethyl 3-(5-oxo-1H-1,2,4-triazol-4-yl)propanoate (PubChem CID 156847354) has the molecular formula C7H11N3O3 and a molecular weight of 185.18 g/mol. Its IUPAC name is ethyl 3-(5-oxo-1H-1,2,4-triazol-4-yl)propanoate.

Molecular Properties

Compound Nameethyl 3-(5-oxo-1H-1,2,4-triazol-4-yl)propanoate
PubChem CID156847354
Molecular FormulaC7H11N3O3
Molecular Weight185.18 g/mol
Exact Mass185.08
IUPAC Nameethyl 3-(5-oxo-1H-1,2,4-triazol-4-yl)propanoate
SMILESCCOC(=O)CCn1cn[nH]c1=O
InChIInChI=1S/C7H11N3O3/c1-2-13-6(11)3-4-10-5-8-9-7(10)12/h5H,2-4H2,1H3,(H,9,12)
InChIKeyVXJQTYKJIAJXIE-UHFFFAOYSA-N
XLogP-0.48
TPSA76.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.18
LogP ≤ 5-0.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(5-oxo-1H-1,2,4-triazol-4-yl)ethyl acetate
CID 156847483
ethyl 3-(3-bromo-5-oxo-1H-1,2,4-triazol-4-yl)propanoate
CID 156847622
ethyl 3-(5-sulfanylidene-1H-1,2,4-triazol-4-yl)propanoate
CID 61959486
Ethyl 3-(4-methyl-5-oxo-1,2,4-triazol-1-yl)propanoate
CID 81946659
2-methyl-3-(5-oxo-1H-1,2,4-triazol-4-yl)propanoic acid
CID 107410297
2,2-dimethyl-3-(5-oxo-1H-1,2,4-triazol-4-yl)propanoic acid
CID 107410406

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(5-oxo-1H-1,2,4-triazol-4-yl)propanoate?
The IUPAC name of ethyl 3-(5-oxo-1H-1,2,4-triazol-4-yl)propanoate (CID 156847354) is ethyl 3-(5-oxo-1H-1,2,4-triazol-4-yl)propanoate.
What is the SMILES notation for ethyl 3-(5-oxo-1H-1,2,4-triazol-4-yl)propanoate?
The canonical SMILES for ethyl 3-(5-oxo-1H-1,2,4-triazol-4-yl)propanoate is CCOC(=O)CCn1cn[nH]c1=O.
What is the InChIKey of ethyl 3-(5-oxo-1H-1,2,4-triazol-4-yl)propanoate?
The InChIKey is VXJQTYKJIAJXIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11N3O3/c1-2-13-6(11)3-4-10-5-8-9-7(10)12/h5H,2-4H2,1H3,(H,9,12).
What are the key properties of ethyl 3-(5-oxo-1H-1,2,4-triazol-4-yl)propanoate?
ethyl 3-(5-oxo-1H-1,2,4-triazol-4-yl)propanoate has a molecular weight of 185.18 g/mol, XLogP of -0.48, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(5-oxo-1H-1,2,4-triazol-4-yl)propanoate is sourced from PubChem (CID 156847354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).