ethyl 2-(4-amino-3-ethyl-5-oxo-1,2,4-triazol-1-yl)acetate

C8H14N4O3 — CID 13435508

IUPACethyl 2-(4-amino-3-ethyl-5-oxo-1,2,4-triazol-1-yl)acetate
SMILESCCOC(=O)Cn1nc(CC)n(N)c1=O
InChIInChI=1S/C8H14N4O3/c1-3-6-10-11(8(14)12(6)9)5-7(13)15-4-2/h3-5,9H2,1-2H3
InChIKeyBUXDOWKLUGZSIJ-UHFFFAOYSA-N
MW214.22 g/mol
LogP-1.12
Rot. Bonds4

About ethyl 2-(4-amino-3-ethyl-5-oxo-1,2,4-triazol-1-yl)acetate

ethyl 2-(4-amino-3-ethyl-5-oxo-1,2,4-triazol-1-yl)acetate (PubChem CID 13435508) has the molecular formula C8H14N4O3 and a molecular weight of 214.22 g/mol. Its IUPAC name is ethyl 2-(4-amino-3-ethyl-5-oxo-1,2,4-triazol-1-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(4-amino-3-ethyl-5-oxo-1,2,4-triazol-1-yl)acetate
PubChem CID13435508
Molecular FormulaC8H14N4O3
Molecular Weight214.22 g/mol
Exact Mass214.11
IUPAC Nameethyl 2-(4-amino-3-ethyl-5-oxo-1,2,4-triazol-1-yl)acetate
SMILESCCOC(=O)Cn1nc(CC)n(N)c1=O
InChIInChI=1S/C8H14N4O3/c1-3-6-10-11(8(14)12(6)9)5-7(13)15-4-2/h3-5,9H2,1-2H3
InChIKeyBUXDOWKLUGZSIJ-UHFFFAOYSA-N
XLogP-1.12
TPSA92.14 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.22
LogP ≤ 5-1.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-amino-3-ethyl-5-oxo-1,2,4-triazol-1-yl)acetate?
The IUPAC name of ethyl 2-(4-amino-3-ethyl-5-oxo-1,2,4-triazol-1-yl)acetate (CID 13435508) is ethyl 2-(4-amino-3-ethyl-5-oxo-1,2,4-triazol-1-yl)acetate.
What is the SMILES notation for ethyl 2-(4-amino-3-ethyl-5-oxo-1,2,4-triazol-1-yl)acetate?
The canonical SMILES for ethyl 2-(4-amino-3-ethyl-5-oxo-1,2,4-triazol-1-yl)acetate is CCOC(=O)Cn1nc(CC)n(N)c1=O.
What is the InChIKey of ethyl 2-(4-amino-3-ethyl-5-oxo-1,2,4-triazol-1-yl)acetate?
The InChIKey is BUXDOWKLUGZSIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N4O3/c1-3-6-10-11(8(14)12(6)9)5-7(13)15-4-2/h3-5,9H2,1-2H3.
What are the key properties of ethyl 2-(4-amino-3-ethyl-5-oxo-1,2,4-triazol-1-yl)acetate?
ethyl 2-(4-amino-3-ethyl-5-oxo-1,2,4-triazol-1-yl)acetate has a molecular weight of 214.22 g/mol, XLogP of -1.12, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-amino-3-ethyl-5-oxo-1,2,4-triazol-1-yl)acetate is sourced from PubChem (CID 13435508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).