sodium 2-(1H-1,2,4-triazol-5-yl)acetate

C4H4N3NaO2 — CID 146050026

IUPACsodium 2-(1H-1,2,4-triazol-5-yl)acetate
SMILESO=C([O-])Cc1ncn[nH]1.[Na+]
InChIInChI=1S/C4H5N3O2.Na/c8-4(9)1-3-5-2-6-7-3;/h2H,1H2,(H,8,9)(H,5,6,7);/q;+1/p-1
InChIKeyKJIMPKQTYKEENY-UHFFFAOYSA-M
MW149.09 g/mol
LogP-4.90
Rot. Bonds2

About sodium 2-(1H-1,2,4-triazol-5-yl)acetate

sodium 2-(1H-1,2,4-triazol-5-yl)acetate (PubChem CID 146050026) has the molecular formula C4H4N3NaO2 and a molecular weight of 149.09 g/mol. Its IUPAC name is sodium 2-(1H-1,2,4-triazol-5-yl)acetate.

Molecular Properties

Compound Namesodium 2-(1H-1,2,4-triazol-5-yl)acetate
PubChem CID146050026
Molecular FormulaC4H4N3NaO2
Molecular Weight149.09 g/mol
Exact Mass149.02
IUPAC Namesodium 2-(1H-1,2,4-triazol-5-yl)acetate
SMILESO=C([O-])Cc1ncn[nH]1.[Na+]
InChIInChI=1S/C4H5N3O2.Na/c8-4(9)1-3-5-2-6-7-3;/h2H,1H2,(H,8,9)(H,5,6,7);/q;+1/p-1
InChIKeyKJIMPKQTYKEENY-UHFFFAOYSA-M
XLogP-4.90
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500149.09
LogP ≤ 5-4.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of sodium 2-(1H-1,2,4-triazol-5-yl)acetate?
The IUPAC name of sodium 2-(1H-1,2,4-triazol-5-yl)acetate (CID 146050026) is sodium 2-(1H-1,2,4-triazol-5-yl)acetate.
What is the SMILES notation for sodium 2-(1H-1,2,4-triazol-5-yl)acetate?
The canonical SMILES for sodium 2-(1H-1,2,4-triazol-5-yl)acetate is O=C([O-])Cc1ncn[nH]1.[Na+].
What is the InChIKey of sodium 2-(1H-1,2,4-triazol-5-yl)acetate?
The InChIKey is KJIMPKQTYKEENY-UHFFFAOYSA-M. The full InChI is InChI=1S/C4H5N3O2.Na/c8-4(9)1-3-5-2-6-7-3;/h2H,1H2,(H,8,9)(H,5,6,7);/q;+1/p-1.
What are the key properties of sodium 2-(1H-1,2,4-triazol-5-yl)acetate?
sodium 2-(1H-1,2,4-triazol-5-yl)acetate has a molecular weight of 149.09 g/mol, XLogP of -4.90, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-(1H-1,2,4-triazol-5-yl)acetate is sourced from PubChem (CID 146050026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).