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

C8H11N3O4 — CID 18739520

IUPAC2-[3-(2-ethoxy-2-oxoethyl)-1H-1,2,4-triazol-5-yl]acetic acid
SMILESCCOC(=O)Cc1n[nH]c(CC(=O)O)n1
InChIInChI=1S/C8H11N3O4/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)
InChIKeyXOCPKILZPLKLTG-UHFFFAOYSA-N
MW213.19 g/mol
LogP-0.46
Rot. Bonds5

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

2-[3-(2-ethoxy-2-oxoethyl)-1H-1,2,4-triazol-5-yl]acetic acid (PubChem CID 18739520) has the molecular formula C8H11N3O4 and a molecular weight of 213.19 g/mol. Its IUPAC name is 2-[3-(2-ethoxy-2-oxoethyl)-1H-1,2,4-triazol-5-yl]acetic acid.

Molecular Properties

Compound Name2-[3-(2-ethoxy-2-oxoethyl)-1H-1,2,4-triazol-5-yl]acetic acid
PubChem CID18739520
Molecular FormulaC8H11N3O4
Molecular Weight213.19 g/mol
Exact Mass213.07
IUPAC Name2-[3-(2-ethoxy-2-oxoethyl)-1H-1,2,4-triazol-5-yl]acetic acid
SMILESCCOC(=O)Cc1n[nH]c(CC(=O)O)n1
InChIInChI=1S/C8H11N3O4/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)
InChIKeyXOCPKILZPLKLTG-UHFFFAOYSA-N
XLogP-0.46
TPSA105.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.19
LogP ≤ 5-0.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-ethoxy-2-oxoethyl)-1H-1,2,4-triazol-5-yl]acetic acid?
The IUPAC name of 2-[3-(2-ethoxy-2-oxoethyl)-1H-1,2,4-triazol-5-yl]acetic acid (CID 18739520) is 2-[3-(2-ethoxy-2-oxoethyl)-1H-1,2,4-triazol-5-yl]acetic acid.
What is the SMILES notation for 2-[3-(2-ethoxy-2-oxoethyl)-1H-1,2,4-triazol-5-yl]acetic acid?
The canonical SMILES for 2-[3-(2-ethoxy-2-oxoethyl)-1H-1,2,4-triazol-5-yl]acetic acid is CCOC(=O)Cc1n[nH]c(CC(=O)O)n1.
What is the InChIKey of 2-[3-(2-ethoxy-2-oxoethyl)-1H-1,2,4-triazol-5-yl]acetic acid?
The InChIKey is XOCPKILZPLKLTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N3O4/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).
What are the key properties of 2-[3-(2-ethoxy-2-oxoethyl)-1H-1,2,4-triazol-5-yl]acetic acid?
2-[3-(2-ethoxy-2-oxoethyl)-1H-1,2,4-triazol-5-yl]acetic acid has a molecular weight of 213.19 g/mol, XLogP of -0.46, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-ethoxy-2-oxoethyl)-1H-1,2,4-triazol-5-yl]acetic acid is sourced from PubChem (CID 18739520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).