sodium 2-[3-(oxan-4-yl)-1H-1,2,4-triazol-5-yl]acetate

C9H12N3NaO3 — CID 126836891

IUPACsodium 2-[3-(oxan-4-yl)-1H-1,2,4-triazol-5-yl]acetate
SMILESO=C([O-])Cc1nc(C2CCOCC2)n[nH]1.[Na+]
InChIInChI=1S/C9H13N3O3.Na/c13-8(14)5-7-10-9(12-11-7)6-1-3-15-4-2-6;/h6H,1-5H2,(H,13,14)(H,10,11,12);/q;+1/p-1
InChIKeyZUMYMMYRKLBMBY-UHFFFAOYSA-M
MW233.20 g/mol
LogP-4.00
Rot. Bonds3

About sodium 2-[3-(oxan-4-yl)-1H-1,2,4-triazol-5-yl]acetate

sodium 2-[3-(oxan-4-yl)-1H-1,2,4-triazol-5-yl]acetate (PubChem CID 126836891) has the molecular formula C9H12N3NaO3 and a molecular weight of 233.20 g/mol. Its IUPAC name is sodium 2-[3-(oxan-4-yl)-1H-1,2,4-triazol-5-yl]acetate.

Molecular Properties

Compound Namesodium 2-[3-(oxan-4-yl)-1H-1,2,4-triazol-5-yl]acetate
PubChem CID126836891
Molecular FormulaC9H12N3NaO3
Molecular Weight233.20 g/mol
Exact Mass233.08
IUPAC Namesodium 2-[3-(oxan-4-yl)-1H-1,2,4-triazol-5-yl]acetate
SMILESO=C([O-])Cc1nc(C2CCOCC2)n[nH]1.[Na+]
InChIInChI=1S/C9H13N3O3.Na/c13-8(14)5-7-10-9(12-11-7)6-1-3-15-4-2-6;/h6H,1-5H2,(H,13,14)(H,10,11,12);/q;+1/p-1
InChIKeyZUMYMMYRKLBMBY-UHFFFAOYSA-M
XLogP-4.00
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.20
LogP ≤ 5-4.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of sodium 2-[3-(oxan-4-yl)-1H-1,2,4-triazol-5-yl]acetate?
The IUPAC name of sodium 2-[3-(oxan-4-yl)-1H-1,2,4-triazol-5-yl]acetate (CID 126836891) is sodium 2-[3-(oxan-4-yl)-1H-1,2,4-triazol-5-yl]acetate.
What is the SMILES notation for sodium 2-[3-(oxan-4-yl)-1H-1,2,4-triazol-5-yl]acetate?
The canonical SMILES for sodium 2-[3-(oxan-4-yl)-1H-1,2,4-triazol-5-yl]acetate is O=C([O-])Cc1nc(C2CCOCC2)n[nH]1.[Na+].
What is the InChIKey of sodium 2-[3-(oxan-4-yl)-1H-1,2,4-triazol-5-yl]acetate?
The InChIKey is ZUMYMMYRKLBMBY-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H13N3O3.Na/c13-8(14)5-7-10-9(12-11-7)6-1-3-15-4-2-6;/h6H,1-5H2,(H,13,14)(H,10,11,12);/q;+1/p-1.
What are the key properties of sodium 2-[3-(oxan-4-yl)-1H-1,2,4-triazol-5-yl]acetate?
sodium 2-[3-(oxan-4-yl)-1H-1,2,4-triazol-5-yl]acetate has a molecular weight of 233.20 g/mol, XLogP of -4.00, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-[3-(oxan-4-yl)-1H-1,2,4-triazol-5-yl]acetate is sourced from PubChem (CID 126836891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).