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

C12H12FN3O2 — CID 79434797

IUPAC2-(4-fluorophenyl)-3-(2-methyl-1,2,4-triazol-3-yl)propanoic acid
SMILESCn1ncnc1CC(C(=O)O)c1ccc(F)cc1
InChIInChI=1S/C12H12FN3O2/c1-16-11(14-7-15-16)6-10(12(17)18)8-2-4-9(13)5-3-8/h2-5,7,10H,6H2,1H3,(H,17,18)
InChIKeyMCLNNIXEBBJBFP-UHFFFAOYSA-N
MW249.25 g/mol
LogP1.37
Rot. Bonds4

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

2-(4-fluorophenyl)-3-(2-methyl-1,2,4-triazol-3-yl)propanoic acid (PubChem CID 79434797) has the molecular formula C12H12FN3O2 and a molecular weight of 249.25 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-3-(2-methyl-1,2,4-triazol-3-yl)propanoic acid.

Molecular Properties

Compound Name2-(4-fluorophenyl)-3-(2-methyl-1,2,4-triazol-3-yl)propanoic acid
PubChem CID79434797
Molecular FormulaC12H12FN3O2
Molecular Weight249.25 g/mol
Exact Mass249.09
IUPAC Name2-(4-fluorophenyl)-3-(2-methyl-1,2,4-triazol-3-yl)propanoic acid
SMILESCn1ncnc1CC(C(=O)O)c1ccc(F)cc1
InChIInChI=1S/C12H12FN3O2/c1-16-11(14-7-15-16)6-10(12(17)18)8-2-4-9(13)5-3-8/h2-5,7,10H,6H2,1H3,(H,17,18)
InChIKeyMCLNNIXEBBJBFP-UHFFFAOYSA-N
XLogP1.37
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.25
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3-fluorophenyl)-3-(2-methyl-1,2,4-triazol-3-yl)propanoic acid
CID 79440777
2-(3-chlorophenyl)-3-(2-methyl-1,2,4-triazol-3-yl)propanoic acid
CID 79441166
2-(4-fluorophenyl)-3-(2-methyl-1,2,4-triazol-3-yl)-N-propan-2-ylpropan-1-amine
CID 79438181
2-(4-chlorophenyl)-3-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]propanoic acid
CID 79430522
2-fluoro-3-(2-methyl-1,2,4-triazol-3-yl)propan-1-amine
CID 112562610
2-(4-ethylphenyl)-3-(4-fluorophenyl)propanoic acid
CID 82093362
1-(2-amino-5-fluorophenyl)-2-(2-methyl-1,2,4-triazol-3-yl)ethanol
CID 82685780
1-cyclopropyl-1-[2-(4-fluorophenyl)-2-hydroxyethyl]-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]urea
CID 111795178
3-(6-chloro-3-pyridinyl)-2-(4-fluorophenyl)propanoic acid
CID 83066559
(2R)-3-(4-fluorophenyl)-2-phenylpropanoic acid
CID 795470
1,1-difluoro-3-(2-methyl-1,2,4-triazol-3-yl)propan-2-ol
CID 112575472
3-(4-bromophenyl)-2-(4-fluorophenyl)propanoic acid
CID 79434042

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-3-(2-methyl-1,2,4-triazol-3-yl)propanoic acid?
The IUPAC name of 2-(4-fluorophenyl)-3-(2-methyl-1,2,4-triazol-3-yl)propanoic acid (CID 79434797) is 2-(4-fluorophenyl)-3-(2-methyl-1,2,4-triazol-3-yl)propanoic acid.
What is the SMILES notation for 2-(4-fluorophenyl)-3-(2-methyl-1,2,4-triazol-3-yl)propanoic acid?
The canonical SMILES for 2-(4-fluorophenyl)-3-(2-methyl-1,2,4-triazol-3-yl)propanoic acid is Cn1ncnc1CC(C(=O)O)c1ccc(F)cc1.
What is the InChIKey of 2-(4-fluorophenyl)-3-(2-methyl-1,2,4-triazol-3-yl)propanoic acid?
The InChIKey is MCLNNIXEBBJBFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12FN3O2/c1-16-11(14-7-15-16)6-10(12(17)18)8-2-4-9(13)5-3-8/h2-5,7,10H,6H2,1H3,(H,17,18).
What are the key properties of 2-(4-fluorophenyl)-3-(2-methyl-1,2,4-triazol-3-yl)propanoic acid?
2-(4-fluorophenyl)-3-(2-methyl-1,2,4-triazol-3-yl)propanoic acid has a molecular weight of 249.25 g/mol, XLogP of 1.37, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-3-(2-methyl-1,2,4-triazol-3-yl)propanoic acid is sourced from PubChem (CID 79434797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).