3-phenyl-3-(triazol-1-yl)propanoic acid

C11H11N3O2 — CID 67922199

IUPAC3-phenyl-3-(triazol-1-yl)propanoic acid
SMILESO=C(O)CC(c1ccccc1)n1ccnn1
InChIInChI=1S/C11H11N3O2/c15-11(16)8-10(14-7-6-12-13-14)9-4-2-1-3-5-9/h1-7,10H,8H2,(H,15,16)
InChIKeyVBEYHLZQURGIHP-UHFFFAOYSA-N
MW217.23 g/mol
LogP1.34
Rot. Bonds4

About 3-phenyl-3-(triazol-1-yl)propanoic acid

3-phenyl-3-(triazol-1-yl)propanoic acid (PubChem CID 67922199) has the molecular formula C11H11N3O2 and a molecular weight of 217.23 g/mol. Its IUPAC name is 3-phenyl-3-(triazol-1-yl)propanoic acid.

Molecular Properties

Compound Name3-phenyl-3-(triazol-1-yl)propanoic acid
PubChem CID67922199
Molecular FormulaC11H11N3O2
Molecular Weight217.23 g/mol
Exact Mass217.09
IUPAC Name3-phenyl-3-(triazol-1-yl)propanoic acid
SMILESO=C(O)CC(c1ccccc1)n1ccnn1
InChIInChI=1S/C11H11N3O2/c15-11(16)8-10(14-7-6-12-13-14)9-4-2-1-3-5-9/h1-7,10H,8H2,(H,15,16)
InChIKeyVBEYHLZQURGIHP-UHFFFAOYSA-N
XLogP1.34
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.23
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-phenyl-3-(triazol-1-yl)propanoic acid?
The IUPAC name of 3-phenyl-3-(triazol-1-yl)propanoic acid (CID 67922199) is 3-phenyl-3-(triazol-1-yl)propanoic acid.
What is the SMILES notation for 3-phenyl-3-(triazol-1-yl)propanoic acid?
The canonical SMILES for 3-phenyl-3-(triazol-1-yl)propanoic acid is O=C(O)CC(c1ccccc1)n1ccnn1.
What is the InChIKey of 3-phenyl-3-(triazol-1-yl)propanoic acid?
The InChIKey is VBEYHLZQURGIHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3O2/c15-11(16)8-10(14-7-6-12-13-14)9-4-2-1-3-5-9/h1-7,10H,8H2,(H,15,16).
What are the key properties of 3-phenyl-3-(triazol-1-yl)propanoic acid?
3-phenyl-3-(triazol-1-yl)propanoic acid has a molecular weight of 217.23 g/mol, XLogP of 1.34, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-3-(triazol-1-yl)propanoic acid is sourced from PubChem (CID 67922199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).