3-[3-(3-fluorophenyl)-1H-1,2,4-triazol-5-yl]propanoic acid

C11H10FN3O2 — CID 82476094

IUPAC3-[3-(3-fluorophenyl)-1H-1,2,4-triazol-5-yl]propanoic acid
SMILESO=C(O)CCc1nc(-c2cccc(F)c2)n[nH]1
InChIInChI=1S/C11H10FN3O2/c12-8-3-1-2-7(6-8)11-13-9(14-15-11)4-5-10(16)17/h1-3,6H,4-5H2,(H,16,17)(H,13,14,15)
InChIKeyYPCXGSWMPSOSGL-UHFFFAOYSA-N
MW235.22 g/mol
LogP1.63
Rot. Bonds4

About 3-[3-(3-fluorophenyl)-1H-1,2,4-triazol-5-yl]propanoic acid

3-[3-(3-fluorophenyl)-1H-1,2,4-triazol-5-yl]propanoic acid (PubChem CID 82476094) has the molecular formula C11H10FN3O2 and a molecular weight of 235.22 g/mol. Its IUPAC name is 3-[3-(3-fluorophenyl)-1H-1,2,4-triazol-5-yl]propanoic acid.

Molecular Properties

Compound Name3-[3-(3-fluorophenyl)-1H-1,2,4-triazol-5-yl]propanoic acid
PubChem CID82476094
Molecular FormulaC11H10FN3O2
Molecular Weight235.22 g/mol
Exact Mass235.08
IUPAC Name3-[3-(3-fluorophenyl)-1H-1,2,4-triazol-5-yl]propanoic acid
SMILESO=C(O)CCc1nc(-c2cccc(F)c2)n[nH]1
InChIInChI=1S/C11H10FN3O2/c12-8-3-1-2-7(6-8)11-13-9(14-15-11)4-5-10(16)17/h1-3,6H,4-5H2,(H,16,17)(H,13,14,15)
InChIKeyYPCXGSWMPSOSGL-UHFFFAOYSA-N
XLogP1.63
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.22
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(3-fluorophenyl)-1H-1,2,4-triazol-5-yl]propanoic acid?
The IUPAC name of 3-[3-(3-fluorophenyl)-1H-1,2,4-triazol-5-yl]propanoic acid (CID 82476094) is 3-[3-(3-fluorophenyl)-1H-1,2,4-triazol-5-yl]propanoic acid.
What is the SMILES notation for 3-[3-(3-fluorophenyl)-1H-1,2,4-triazol-5-yl]propanoic acid?
The canonical SMILES for 3-[3-(3-fluorophenyl)-1H-1,2,4-triazol-5-yl]propanoic acid is O=C(O)CCc1nc(-c2cccc(F)c2)n[nH]1.
What is the InChIKey of 3-[3-(3-fluorophenyl)-1H-1,2,4-triazol-5-yl]propanoic acid?
The InChIKey is YPCXGSWMPSOSGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10FN3O2/c12-8-3-1-2-7(6-8)11-13-9(14-15-11)4-5-10(16)17/h1-3,6H,4-5H2,(H,16,17)(H,13,14,15).
What are the key properties of 3-[3-(3-fluorophenyl)-1H-1,2,4-triazol-5-yl]propanoic acid?
3-[3-(3-fluorophenyl)-1H-1,2,4-triazol-5-yl]propanoic acid has a molecular weight of 235.22 g/mol, XLogP of 1.63, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(3-fluorophenyl)-1H-1,2,4-triazol-5-yl]propanoic acid is sourced from PubChem (CID 82476094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).