3-[1-(3-fluoro-2-methylphenyl)triazol-4-yl]propanoic acid

C12H12FN3O2 — CID 107460494

IUPAC3-[1-(3-fluoro-2-methylphenyl)triazol-4-yl]propanoic acid
SMILESCc1c(F)cccc1-n1cc(CCC(=O)O)nn1
InChIInChI=1S/C12H12FN3O2/c1-8-10(13)3-2-4-11(8)16-7-9(14-15-16)5-6-12(17)18/h2-4,7H,5-6H2,1H3,(H,17,18)
InChIKeyFKHBMZLLJRMNBK-UHFFFAOYSA-N
MW249.25 g/mol
LogP1.73
Rot. Bonds4

About 3-[1-(3-fluoro-2-methylphenyl)triazol-4-yl]propanoic acid

3-[1-(3-fluoro-2-methylphenyl)triazol-4-yl]propanoic acid (PubChem CID 107460494) has the molecular formula C12H12FN3O2 and a molecular weight of 249.25 g/mol. Its IUPAC name is 3-[1-(3-fluoro-2-methylphenyl)triazol-4-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-(3-fluoro-2-methylphenyl)triazol-4-yl]propanoic acid
PubChem CID107460494
Molecular FormulaC12H12FN3O2
Molecular Weight249.25 g/mol
Exact Mass249.09
IUPAC Name3-[1-(3-fluoro-2-methylphenyl)triazol-4-yl]propanoic acid
SMILESCc1c(F)cccc1-n1cc(CCC(=O)O)nn1
InChIInChI=1S/C12H12FN3O2/c1-8-10(13)3-2-4-11(8)16-7-9(14-15-16)5-6-12(17)18/h2-4,7H,5-6H2,1H3,(H,17,18)
InChIKeyFKHBMZLLJRMNBK-UHFFFAOYSA-N
XLogP1.73
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 ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(1-benzyl-1H-1,2,3-triazol-4-yl)acetic acid
CID 24752099
9-[1-(4-Methylphenyl)triazol-4-yl]nonanoic acid
CID 24816473
3-(1-phenyl-1H-1,2,3-triazol-4-yl)propanoic acid
CID 15619013
3-[1-[4-[[2-(Trifluoromethyl)phenyl]carbamoylamino]phenyl]triazol-4-yl]propanoic acid
CID 122455346
3-[1-(3-Fluorophenyl)triazol-4-yl]propanoic acid
CID 12461556
(2S)-2-amino-3-(1-benzyltriazol-4-yl)propanoic acid
CID 15060245
1-(4-fluoro-2-methylphenyl)-1H-1,2,3-triazole-4-carboxylic acid
CID 28743235
[1-(2-fluorophenyl)-1H-1,2,3-triazol-5-yl]acetic acid
CID 24274787
2-(1-(4-Fluorophenyl)-1H-1,2,3-triazol-5-yl)acetic acid
CID 24274790
{1-[3-(trifluoromethyl)phenyl]-1H-1,2,3-triazol-5-yl}acetic acid
CID 24278271
Ethyl 3-(1-phenyltriazol-4-yl)propanoate
CID 15619011
4-(1-Benzyl-1H-1,2,3-triazol-4-yl)butanoic acid
CID 24751958

Frequently Asked Questions

What is the IUPAC name of 3-[1-(3-fluoro-2-methylphenyl)triazol-4-yl]propanoic acid?
The IUPAC name of 3-[1-(3-fluoro-2-methylphenyl)triazol-4-yl]propanoic acid (CID 107460494) is 3-[1-(3-fluoro-2-methylphenyl)triazol-4-yl]propanoic acid.
What is the SMILES notation for 3-[1-(3-fluoro-2-methylphenyl)triazol-4-yl]propanoic acid?
The canonical SMILES for 3-[1-(3-fluoro-2-methylphenyl)triazol-4-yl]propanoic acid is Cc1c(F)cccc1-n1cc(CCC(=O)O)nn1.
What is the InChIKey of 3-[1-(3-fluoro-2-methylphenyl)triazol-4-yl]propanoic acid?
The InChIKey is FKHBMZLLJRMNBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12FN3O2/c1-8-10(13)3-2-4-11(8)16-7-9(14-15-16)5-6-12(17)18/h2-4,7H,5-6H2,1H3,(H,17,18).
What are the key properties of 3-[1-(3-fluoro-2-methylphenyl)triazol-4-yl]propanoic acid?
3-[1-(3-fluoro-2-methylphenyl)triazol-4-yl]propanoic acid has a molecular weight of 249.25 g/mol, XLogP of 1.73, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(3-fluoro-2-methylphenyl)triazol-4-yl]propanoic acid is sourced from PubChem (CID 107460494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).