ethyl 2-[3-(2-ethoxy-2-oxoethyl)-1H-1,2,4-triazol-5-yl]acetate

C10H15N3O4 — CID 720080

IUPACethyl 2-[3-(2-ethoxy-2-oxoethyl)-1H-1,2,4-triazol-5-yl]acetate
SMILESCCOC(=O)Cc1n[nH]c(CC(=O)OCC)n1
InChIInChI=1S/C10H15N3O4/c1-3-16-9(14)5-7-11-8(13-12-7)6-10(15)17-4-2/h3-6H2,1-2H3,(H,11,12,13)
InChIKeyHIEVTQNUHKYJJF-UHFFFAOYSA-N
MW241.25 g/mol
LogP0.02
Rot. Bonds6

About ethyl 2-[3-(2-ethoxy-2-oxoethyl)-1H-1,2,4-triazol-5-yl]acetate

ethyl 2-[3-(2-ethoxy-2-oxoethyl)-1H-1,2,4-triazol-5-yl]acetate (PubChem CID 720080) has the molecular formula C10H15N3O4 and a molecular weight of 241.25 g/mol. Its IUPAC name is ethyl 2-[3-(2-ethoxy-2-oxoethyl)-1H-1,2,4-triazol-5-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[3-(2-ethoxy-2-oxoethyl)-1H-1,2,4-triazol-5-yl]acetate
PubChem CID720080
Molecular FormulaC10H15N3O4
Molecular Weight241.25 g/mol
Exact Mass241.11
IUPAC Nameethyl 2-[3-(2-ethoxy-2-oxoethyl)-1H-1,2,4-triazol-5-yl]acetate
SMILESCCOC(=O)Cc1n[nH]c(CC(=O)OCC)n1
InChIInChI=1S/C10H15N3O4/c1-3-16-9(14)5-7-11-8(13-12-7)6-10(15)17-4-2/h3-6H2,1-2H3,(H,11,12,13)
InChIKeyHIEVTQNUHKYJJF-UHFFFAOYSA-N
XLogP0.02
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.25
LogP ≤ 50.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-(2-ethoxy-2-oxoethyl)-1H-1,2,4-triazol-5-yl]acetate?
The IUPAC name of ethyl 2-[3-(2-ethoxy-2-oxoethyl)-1H-1,2,4-triazol-5-yl]acetate (CID 720080) is ethyl 2-[3-(2-ethoxy-2-oxoethyl)-1H-1,2,4-triazol-5-yl]acetate.
What is the SMILES notation for ethyl 2-[3-(2-ethoxy-2-oxoethyl)-1H-1,2,4-triazol-5-yl]acetate?
The canonical SMILES for ethyl 2-[3-(2-ethoxy-2-oxoethyl)-1H-1,2,4-triazol-5-yl]acetate is CCOC(=O)Cc1n[nH]c(CC(=O)OCC)n1.
What is the InChIKey of ethyl 2-[3-(2-ethoxy-2-oxoethyl)-1H-1,2,4-triazol-5-yl]acetate?
The InChIKey is HIEVTQNUHKYJJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N3O4/c1-3-16-9(14)5-7-11-8(13-12-7)6-10(15)17-4-2/h3-6H2,1-2H3,(H,11,12,13).
What are the key properties of ethyl 2-[3-(2-ethoxy-2-oxoethyl)-1H-1,2,4-triazol-5-yl]acetate?
ethyl 2-[3-(2-ethoxy-2-oxoethyl)-1H-1,2,4-triazol-5-yl]acetate has a molecular weight of 241.25 g/mol, XLogP of 0.02, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-(2-ethoxy-2-oxoethyl)-1H-1,2,4-triazol-5-yl]acetate is sourced from PubChem (CID 720080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).