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

C8H10KN3O4 — CID 18739521

IUPACpotassium 2-[3-(2-ethoxy-2-oxoethyl)-1H-1,2,4-triazol-5-yl]acetate
SMILESCCOC(=O)Cc1n[nH]c(CC(=O)[O-])n1.[K+]
InChIInChI=1S/C8H11N3O4.K/c1-2-15-8(14)4-6-9-5(10-11-6)3-7(12)13;/h2-4H2,1H3,(H,12,13)(H,9,10,11);/q;+1/p-1
InChIKeyIALDLMURAKECTL-UHFFFAOYSA-M
MW251.28 g/mol
LogP-4.79
Rot. Bonds5

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

potassium 2-[3-(2-ethoxy-2-oxoethyl)-1H-1,2,4-triazol-5-yl]acetate (PubChem CID 18739521) has the molecular formula C8H10KN3O4 and a molecular weight of 251.28 g/mol. Its IUPAC name is potassium 2-[3-(2-ethoxy-2-oxoethyl)-1H-1,2,4-triazol-5-yl]acetate.

Molecular Properties

Compound Namepotassium 2-[3-(2-ethoxy-2-oxoethyl)-1H-1,2,4-triazol-5-yl]acetate
PubChem CID18739521
Molecular FormulaC8H10KN3O4
Molecular Weight251.28 g/mol
Exact Mass251.03
IUPAC Namepotassium 2-[3-(2-ethoxy-2-oxoethyl)-1H-1,2,4-triazol-5-yl]acetate
SMILESCCOC(=O)Cc1n[nH]c(CC(=O)[O-])n1.[K+]
InChIInChI=1S/C8H11N3O4.K/c1-2-15-8(14)4-6-9-5(10-11-6)3-7(12)13;/h2-4H2,1H3,(H,12,13)(H,9,10,11);/q;+1/p-1
InChIKeyIALDLMURAKECTL-UHFFFAOYSA-M
XLogP-4.79
TPSA108.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 5-4.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of potassium 2-[3-(2-ethoxy-2-oxoethyl)-1H-1,2,4-triazol-5-yl]acetate?
The IUPAC name of potassium 2-[3-(2-ethoxy-2-oxoethyl)-1H-1,2,4-triazol-5-yl]acetate (CID 18739521) is potassium 2-[3-(2-ethoxy-2-oxoethyl)-1H-1,2,4-triazol-5-yl]acetate.
What is the SMILES notation for potassium 2-[3-(2-ethoxy-2-oxoethyl)-1H-1,2,4-triazol-5-yl]acetate?
The canonical SMILES for potassium 2-[3-(2-ethoxy-2-oxoethyl)-1H-1,2,4-triazol-5-yl]acetate is CCOC(=O)Cc1n[nH]c(CC(=O)[O-])n1.[K+].
What is the InChIKey of potassium 2-[3-(2-ethoxy-2-oxoethyl)-1H-1,2,4-triazol-5-yl]acetate?
The InChIKey is IALDLMURAKECTL-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H11N3O4.K/c1-2-15-8(14)4-6-9-5(10-11-6)3-7(12)13;/h2-4H2,1H3,(H,12,13)(H,9,10,11);/q;+1/p-1.
What are the key properties of potassium 2-[3-(2-ethoxy-2-oxoethyl)-1H-1,2,4-triazol-5-yl]acetate?
potassium 2-[3-(2-ethoxy-2-oxoethyl)-1H-1,2,4-triazol-5-yl]acetate has a molecular weight of 251.28 g/mol, XLogP of -4.79, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for potassium 2-[3-(2-ethoxy-2-oxoethyl)-1H-1,2,4-triazol-5-yl]acetate is sourced from PubChem (CID 18739521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).