3-hydroxy-2-(1,2,4-triazol-4-yl)propanoic acid

C5H7N3O3 — CID 66166842

IUPAC3-hydroxy-2-(1,2,4-triazol-4-yl)propanoic acid
SMILESO=C(O)C(CO)n1cnnc1
InChIInChI=1S/C5H7N3O3/c9-1-4(5(10)11)8-2-6-7-3-8/h2-4,9H,1H2,(H,10,11)
InChIKeyPXDKSOGABSSGSG-UHFFFAOYSA-N
MW157.13 g/mol
LogP-1.10
Rot. Bonds3

About 3-hydroxy-2-(1,2,4-triazol-4-yl)propanoic acid

3-hydroxy-2-(1,2,4-triazol-4-yl)propanoic acid (PubChem CID 66166842) has the molecular formula C5H7N3O3 and a molecular weight of 157.13 g/mol. Its IUPAC name is 3-hydroxy-2-(1,2,4-triazol-4-yl)propanoic acid.

Molecular Properties

Compound Name3-hydroxy-2-(1,2,4-triazol-4-yl)propanoic acid
PubChem CID66166842
Molecular FormulaC5H7N3O3
Molecular Weight157.13 g/mol
Exact Mass157.05
IUPAC Name3-hydroxy-2-(1,2,4-triazol-4-yl)propanoic acid
SMILESO=C(O)C(CO)n1cnnc1
InChIInChI=1S/C5H7N3O3/c9-1-4(5(10)11)8-2-6-7-3-8/h2-4,9H,1H2,(H,10,11)
InChIKeyPXDKSOGABSSGSG-UHFFFAOYSA-N
XLogP-1.10
TPSA88.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.13
LogP ≤ 5-1.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2-(1,2,4-triazol-4-yl)propanoic acid?
The IUPAC name of 3-hydroxy-2-(1,2,4-triazol-4-yl)propanoic acid (CID 66166842) is 3-hydroxy-2-(1,2,4-triazol-4-yl)propanoic acid.
What is the SMILES notation for 3-hydroxy-2-(1,2,4-triazol-4-yl)propanoic acid?
The canonical SMILES for 3-hydroxy-2-(1,2,4-triazol-4-yl)propanoic acid is O=C(O)C(CO)n1cnnc1.
What is the InChIKey of 3-hydroxy-2-(1,2,4-triazol-4-yl)propanoic acid?
The InChIKey is PXDKSOGABSSGSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7N3O3/c9-1-4(5(10)11)8-2-6-7-3-8/h2-4,9H,1H2,(H,10,11).
What are the key properties of 3-hydroxy-2-(1,2,4-triazol-4-yl)propanoic acid?
3-hydroxy-2-(1,2,4-triazol-4-yl)propanoic acid has a molecular weight of 157.13 g/mol, XLogP of -1.10, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2-(1,2,4-triazol-4-yl)propanoic acid is sourced from PubChem (CID 66166842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).