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

C12H12FN3O2 — CID 82480480

IUPAC3-[5-[(2-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]propanoic acid
SMILESO=C(O)CCc1n[nH]c(Cc2ccccc2F)n1
InChIInChI=1S/C12H12FN3O2/c13-9-4-2-1-3-8(9)7-11-14-10(15-16-11)5-6-12(17)18/h1-4H,5-7H2,(H,17,18)(H,14,15,16)
InChIKeyLCBRJYRZBXZWNY-UHFFFAOYSA-N
MW249.25 g/mol
LogP1.55
Rot. Bonds5

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

3-[5-[(2-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]propanoic acid (PubChem CID 82480480) has the molecular formula C12H12FN3O2 and a molecular weight of 249.25 g/mol. Its IUPAC name is 3-[5-[(2-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[5-[(2-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]propanoic acid
PubChem CID82480480
Molecular FormulaC12H12FN3O2
Molecular Weight249.25 g/mol
Exact Mass249.09
IUPAC Name3-[5-[(2-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]propanoic acid
SMILESO=C(O)CCc1n[nH]c(Cc2ccccc2F)n1
InChIInChI=1S/C12H12FN3O2/c13-9-4-2-1-3-8(9)7-11-14-10(15-16-11)5-6-12(17)18/h1-4H,5-7H2,(H,17,18)(H,14,15,16)
InChIKeyLCBRJYRZBXZWNY-UHFFFAOYSA-N
XLogP1.55
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.25
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5-[(2-fluorophenyl)methyl]-1H-1,2,4-triazole-3-carboxylic acid;hydrochloride
CID 135313832
3-[5-[(2,5-dimethylphenyl)methyl]-1H-1,2,4-triazol-3-yl]propanoic acid
CID 82484054
3-[5-[(4-ethylphenyl)methyl]-1H-1,2,4-triazol-3-yl]propanoic acid
CID 98016980
3-(2-fluorophenyl)propanoic acid
CID 2063866
N-(2,3-dimethylphenyl)-2-[5-[(2-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]acetamide
CID 53168975
2-[5-[[2-(trifluoromethyl)phenyl]methyl]-1H-1,2,4-triazol-3-yl]ethanamine
CID 82568218
5-[5-[[2-(trifluoromethyl)phenyl]methyl]-1H-1,2,4-triazol-3-yl]pentan-1-amine
CID 82568579
3-[2-(2-fluorophenyl)ethyl-methylamino]propanoic acid
CID 94259708
2-[5-[(2-fluorophenyl)methyl]-1,2,4-oxadiazol-3-yl]acetic acid
CID 115079017
3-[2-[(5-ethyl-1H-1,2,4-triazole-3-carbonyl)amino]phenyl]propanoic acid
CID 107272421
2-(5-benzyl-1H-1,2,4-triazol-3-yl)-N-(4-chlorophenyl)acetamide
CID 53168881
3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoic acid;hydrate
CID 75531250

Frequently Asked Questions

What is the IUPAC name of 3-[5-[(2-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]propanoic acid?
The IUPAC name of 3-[5-[(2-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]propanoic acid (CID 82480480) is 3-[5-[(2-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]propanoic acid.
What is the SMILES notation for 3-[5-[(2-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]propanoic acid?
The canonical SMILES for 3-[5-[(2-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]propanoic acid is O=C(O)CCc1n[nH]c(Cc2ccccc2F)n1.
What is the InChIKey of 3-[5-[(2-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]propanoic acid?
The InChIKey is LCBRJYRZBXZWNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12FN3O2/c13-9-4-2-1-3-8(9)7-11-14-10(15-16-11)5-6-12(17)18/h1-4H,5-7H2,(H,17,18)(H,14,15,16).
What are the key properties of 3-[5-[(2-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]propanoic acid?
3-[5-[(2-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]propanoic acid has a molecular weight of 249.25 g/mol, XLogP of 1.55, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(2-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]propanoic acid is sourced from PubChem (CID 82480480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).