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

C11H10FN3O2 — CID 84698395

IUPAC2-[3-(3-fluorophenyl)-1H-1,2,4-triazol-5-yl]propanoic acid
SMILESCC(C(=O)O)c1nc(-c2cccc(F)c2)n[nH]1
InChIInChI=1S/C11H10FN3O2/c1-6(11(16)17)9-13-10(15-14-9)7-3-2-4-8(12)5-7/h2-6H,1H3,(H,16,17)(H,13,14,15)
InChIKeyZFWVACLIDSLZSD-UHFFFAOYSA-N
MW235.22 g/mol
LogP1.80
Rot. Bonds3

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

2-[3-(3-fluorophenyl)-1H-1,2,4-triazol-5-yl]propanoic acid (PubChem CID 84698395) has the molecular formula C11H10FN3O2 and a molecular weight of 235.22 g/mol. Its IUPAC name is 2-[3-(3-fluorophenyl)-1H-1,2,4-triazol-5-yl]propanoic acid.

Molecular Properties

Compound Name2-[3-(3-fluorophenyl)-1H-1,2,4-triazol-5-yl]propanoic acid
PubChem CID84698395
Molecular FormulaC11H10FN3O2
Molecular Weight235.22 g/mol
Exact Mass235.08
IUPAC Name2-[3-(3-fluorophenyl)-1H-1,2,4-triazol-5-yl]propanoic acid
SMILESCC(C(=O)O)c1nc(-c2cccc(F)c2)n[nH]1
InChIInChI=1S/C11H10FN3O2/c1-6(11(16)17)9-13-10(15-14-9)7-3-2-4-8(12)5-7/h2-6H,1H3,(H,16,17)(H,13,14,15)
InChIKeyZFWVACLIDSLZSD-UHFFFAOYSA-N
XLogP1.80
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.22
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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2-methyl-3-(3-phenyl-1H-1,2,4-triazol-5-yl)butanoic acid
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3-[3-(3-fluorophenyl)-1H-1,2,4-triazol-5-yl]propanoic acid
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2-[[6-(3-fluorophenyl)pyridazin-3-yl]amino]propanoic acid
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3-[5-[(1R)-1-amino-2-methylpropyl]-1H-1,2,4-triazol-3-yl]phenol
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(1R)-1-[3-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl]ethanamine
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2-(3-fluorophenyl)-5-propan-2-yl-1H-imidazole-4-carboxylic acid
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2-[3-(3-fluorophenyl)phenoxy]propanoic acid
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(2S)-2-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)butanoic acid
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CID 24730139

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-fluorophenyl)-1H-1,2,4-triazol-5-yl]propanoic acid?
The IUPAC name of 2-[3-(3-fluorophenyl)-1H-1,2,4-triazol-5-yl]propanoic acid (CID 84698395) is 2-[3-(3-fluorophenyl)-1H-1,2,4-triazol-5-yl]propanoic acid.
What is the SMILES notation for 2-[3-(3-fluorophenyl)-1H-1,2,4-triazol-5-yl]propanoic acid?
The canonical SMILES for 2-[3-(3-fluorophenyl)-1H-1,2,4-triazol-5-yl]propanoic acid is CC(C(=O)O)c1nc(-c2cccc(F)c2)n[nH]1.
What is the InChIKey of 2-[3-(3-fluorophenyl)-1H-1,2,4-triazol-5-yl]propanoic acid?
The InChIKey is ZFWVACLIDSLZSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10FN3O2/c1-6(11(16)17)9-13-10(15-14-9)7-3-2-4-8(12)5-7/h2-6H,1H3,(H,16,17)(H,13,14,15).
What are the key properties of 2-[3-(3-fluorophenyl)-1H-1,2,4-triazol-5-yl]propanoic acid?
2-[3-(3-fluorophenyl)-1H-1,2,4-triazol-5-yl]propanoic acid has a molecular weight of 235.22 g/mol, XLogP of 1.80, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3-fluorophenyl)-1H-1,2,4-triazol-5-yl]propanoic acid is sourced from PubChem (CID 84698395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).