3-methoxy-2-(5-oxo-1H-1,2,4-triazol-4-yl)propanoic acid

C6H9N3O4 — CID 107410385

IUPAC3-methoxy-2-(5-oxo-1H-1,2,4-triazol-4-yl)propanoic acid
SMILESCOCC(C(=O)O)n1cn[nH]c1=O
InChIInChI=1S/C6H9N3O4/c1-13-2-4(5(10)11)9-3-7-8-6(9)12/h3-4H,2H2,1H3,(H,8,12)(H,10,11)
InChIKeyWHGQYWQPBNBJDG-UHFFFAOYSA-N
MW187.16 g/mol
LogP-1.16
Rot. Bonds4

About 3-methoxy-2-(5-oxo-1H-1,2,4-triazol-4-yl)propanoic acid

3-methoxy-2-(5-oxo-1H-1,2,4-triazol-4-yl)propanoic acid (PubChem CID 107410385) has the molecular formula C6H9N3O4 and a molecular weight of 187.16 g/mol. Its IUPAC name is 3-methoxy-2-(5-oxo-1H-1,2,4-triazol-4-yl)propanoic acid.

Molecular Properties

Compound Name3-methoxy-2-(5-oxo-1H-1,2,4-triazol-4-yl)propanoic acid
PubChem CID107410385
Molecular FormulaC6H9N3O4
Molecular Weight187.16 g/mol
Exact Mass187.06
IUPAC Name3-methoxy-2-(5-oxo-1H-1,2,4-triazol-4-yl)propanoic acid
SMILESCOCC(C(=O)O)n1cn[nH]c1=O
InChIInChI=1S/C6H9N3O4/c1-13-2-4(5(10)11)9-3-7-8-6(9)12/h3-4H,2H2,1H3,(H,8,12)(H,10,11)
InChIKeyWHGQYWQPBNBJDG-UHFFFAOYSA-N
XLogP-1.16
TPSA97.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.16
LogP ≤ 5-1.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-(5-oxo-1H-1,2,4-triazol-4-yl)propanoate
CID 156847383
2-(5-oxo-1H-1,2,4-triazol-4-yl)propanoic acid
CID 107410225
4-methoxy-2-(5-oxo-1H-1,2,4-triazol-4-yl)butanoic acid
CID 107410294
3-hydroxy-2-(5-oxo-1H-1,2,4-triazol-4-yl)propanoic acid
CID 107410360

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-2-(5-oxo-1H-1,2,4-triazol-4-yl)propanoic acid?
The IUPAC name of 3-methoxy-2-(5-oxo-1H-1,2,4-triazol-4-yl)propanoic acid (CID 107410385) is 3-methoxy-2-(5-oxo-1H-1,2,4-triazol-4-yl)propanoic acid.
What is the SMILES notation for 3-methoxy-2-(5-oxo-1H-1,2,4-triazol-4-yl)propanoic acid?
The canonical SMILES for 3-methoxy-2-(5-oxo-1H-1,2,4-triazol-4-yl)propanoic acid is COCC(C(=O)O)n1cn[nH]c1=O.
What is the InChIKey of 3-methoxy-2-(5-oxo-1H-1,2,4-triazol-4-yl)propanoic acid?
The InChIKey is WHGQYWQPBNBJDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9N3O4/c1-13-2-4(5(10)11)9-3-7-8-6(9)12/h3-4H,2H2,1H3,(H,8,12)(H,10,11).
What are the key properties of 3-methoxy-2-(5-oxo-1H-1,2,4-triazol-4-yl)propanoic acid?
3-methoxy-2-(5-oxo-1H-1,2,4-triazol-4-yl)propanoic acid has a molecular weight of 187.16 g/mol, XLogP of -1.16, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-2-(5-oxo-1H-1,2,4-triazol-4-yl)propanoic acid is sourced from PubChem (CID 107410385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).