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

C9H12N3NaO4 — CID 18739524

IUPACsodium 2-[5-(2-ethoxy-2-oxoethyl)-1H-1,2,4-triazol-3-yl]propanoate
SMILESCCOC(=O)Cc1nc(C(C)C(=O)[O-])n[nH]1.[Na+]
InChIInChI=1S/C9H13N3O4.Na/c1-3-16-7(13)4-6-10-8(12-11-6)5(2)9(14)15;/h5H,3-4H2,1-2H3,(H,14,15)(H,10,11,12);/q;+1/p-1
InChIKeyDMYKWHUJGSIJHN-UHFFFAOYSA-M
MW249.20 g/mol
LogP-4.23
Rot. Bonds5

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

sodium 2-[5-(2-ethoxy-2-oxoethyl)-1H-1,2,4-triazol-3-yl]propanoate (PubChem CID 18739524) has the molecular formula C9H12N3NaO4 and a molecular weight of 249.20 g/mol. Its IUPAC name is sodium 2-[5-(2-ethoxy-2-oxoethyl)-1H-1,2,4-triazol-3-yl]propanoate.

Molecular Properties

Compound Namesodium 2-[5-(2-ethoxy-2-oxoethyl)-1H-1,2,4-triazol-3-yl]propanoate
PubChem CID18739524
Molecular FormulaC9H12N3NaO4
Molecular Weight249.20 g/mol
Exact Mass249.07
IUPAC Namesodium 2-[5-(2-ethoxy-2-oxoethyl)-1H-1,2,4-triazol-3-yl]propanoate
SMILESCCOC(=O)Cc1nc(C(C)C(=O)[O-])n[nH]1.[Na+]
InChIInChI=1S/C9H13N3O4.Na/c1-3-16-7(13)4-6-10-8(12-11-6)5(2)9(14)15;/h5H,3-4H2,1-2H3,(H,14,15)(H,10,11,12);/q;+1/p-1
InChIKeyDMYKWHUJGSIJHN-UHFFFAOYSA-M
XLogP-4.23
TPSA108.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.20
LogP ≤ 5-4.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of sodium 2-[5-(2-ethoxy-2-oxoethyl)-1H-1,2,4-triazol-3-yl]propanoate?
The IUPAC name of sodium 2-[5-(2-ethoxy-2-oxoethyl)-1H-1,2,4-triazol-3-yl]propanoate (CID 18739524) is sodium 2-[5-(2-ethoxy-2-oxoethyl)-1H-1,2,4-triazol-3-yl]propanoate.
What is the SMILES notation for sodium 2-[5-(2-ethoxy-2-oxoethyl)-1H-1,2,4-triazol-3-yl]propanoate?
The canonical SMILES for sodium 2-[5-(2-ethoxy-2-oxoethyl)-1H-1,2,4-triazol-3-yl]propanoate is CCOC(=O)Cc1nc(C(C)C(=O)[O-])n[nH]1.[Na+].
What is the InChIKey of sodium 2-[5-(2-ethoxy-2-oxoethyl)-1H-1,2,4-triazol-3-yl]propanoate?
The InChIKey is DMYKWHUJGSIJHN-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H13N3O4.Na/c1-3-16-7(13)4-6-10-8(12-11-6)5(2)9(14)15;/h5H,3-4H2,1-2H3,(H,14,15)(H,10,11,12);/q;+1/p-1.
What are the key properties of sodium 2-[5-(2-ethoxy-2-oxoethyl)-1H-1,2,4-triazol-3-yl]propanoate?
sodium 2-[5-(2-ethoxy-2-oxoethyl)-1H-1,2,4-triazol-3-yl]propanoate has a molecular weight of 249.20 g/mol, XLogP of -4.23, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-[5-(2-ethoxy-2-oxoethyl)-1H-1,2,4-triazol-3-yl]propanoate is sourced from PubChem (CID 18739524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).