3-[5-methyl-1-[3-(trifluoromethyl)phenyl]triazol-4-yl]propanoic acid

C13H12F3N3O2 — CID 82196731

IUPAC3-[5-methyl-1-[3-(trifluoromethyl)phenyl]triazol-4-yl]propanoic acid
SMILESCc1c(CCC(=O)O)nnn1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C13H12F3N3O2/c1-8-11(5-6-12(20)21)17-18-19(8)10-4-2-3-9(7-10)13(14,15)16/h2-4,7H,5-6H2,1H3,(H,20,21)
InChIKeyFBZVWXHYJYRNPY-UHFFFAOYSA-N
MW299.25 g/mol
LogP2.61
Rot. Bonds4

About 3-[5-methyl-1-[3-(trifluoromethyl)phenyl]triazol-4-yl]propanoic acid

3-[5-methyl-1-[3-(trifluoromethyl)phenyl]triazol-4-yl]propanoic acid (PubChem CID 82196731) has the molecular formula C13H12F3N3O2 and a molecular weight of 299.25 g/mol. Its IUPAC name is 3-[5-methyl-1-[3-(trifluoromethyl)phenyl]triazol-4-yl]propanoic acid.

Molecular Properties

Compound Name3-[5-methyl-1-[3-(trifluoromethyl)phenyl]triazol-4-yl]propanoic acid
PubChem CID82196731
Molecular FormulaC13H12F3N3O2
Molecular Weight299.25 g/mol
Exact Mass299.09
IUPAC Name3-[5-methyl-1-[3-(trifluoromethyl)phenyl]triazol-4-yl]propanoic acid
SMILESCc1c(CCC(=O)O)nnn1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C13H12F3N3O2/c1-8-11(5-6-12(20)21)17-18-19(8)10-4-2-3-9(7-10)13(14,15)16/h2-4,7H,5-6H2,1H3,(H,20,21)
InChIKeyFBZVWXHYJYRNPY-UHFFFAOYSA-N
XLogP2.61
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.25
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[4-(2-carboxyethyl)-5-methyltriazol-1-yl]benzoic acid
CID 82197377
3-[5-methyl-1-(3-methylphenyl)triazol-4-yl]propanoic acid
CID 82198090
3-[1-(3,4-dichlorophenyl)-5-methyltriazol-4-yl]propanoic acid
CID 82195620
3-[1-(3,5-dimethylphenyl)-5-methyltriazol-4-yl]propanoic acid
CID 82198813
5-[4-(2-carboxyethyl)-5-methyltriazol-1-yl]-2-hydroxybenzoic acid
CID 82199310
[5-(4-methylphenyl)-1-[3-(trifluoromethyl)phenyl]triazol-4-yl]methanol
CID 56769459
5-(2-methylpropyl)-1-[3-(trifluoromethyl)phenyl]triazole-4-carboxylic acid
CID 94940294
N-(4-ethoxyphenyl)-5-methyl-1-[3-(trifluoromethyl)phenyl]triazole-4-carboxamide
CID 7184521
5-methyl-1-phenyl-N-[3-(trifluoromethyl)phenyl]triazole-4-carboxamide
CID 15944104
ethyl 5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxylate
CID 54513433
ethyl 5-methyl-2-[3-(trifluoromethyl)phenyl]pyrazole-3-carboxylate
CID 46743357
[5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]methanol
CID 66437235

Frequently Asked Questions

What is the IUPAC name of 3-[5-methyl-1-[3-(trifluoromethyl)phenyl]triazol-4-yl]propanoic acid?
The IUPAC name of 3-[5-methyl-1-[3-(trifluoromethyl)phenyl]triazol-4-yl]propanoic acid (CID 82196731) is 3-[5-methyl-1-[3-(trifluoromethyl)phenyl]triazol-4-yl]propanoic acid.
What is the SMILES notation for 3-[5-methyl-1-[3-(trifluoromethyl)phenyl]triazol-4-yl]propanoic acid?
The canonical SMILES for 3-[5-methyl-1-[3-(trifluoromethyl)phenyl]triazol-4-yl]propanoic acid is Cc1c(CCC(=O)O)nnn1-c1cccc(C(F)(F)F)c1.
What is the InChIKey of 3-[5-methyl-1-[3-(trifluoromethyl)phenyl]triazol-4-yl]propanoic acid?
The InChIKey is FBZVWXHYJYRNPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F3N3O2/c1-8-11(5-6-12(20)21)17-18-19(8)10-4-2-3-9(7-10)13(14,15)16/h2-4,7H,5-6H2,1H3,(H,20,21).
What are the key properties of 3-[5-methyl-1-[3-(trifluoromethyl)phenyl]triazol-4-yl]propanoic acid?
3-[5-methyl-1-[3-(trifluoromethyl)phenyl]triazol-4-yl]propanoic acid has a molecular weight of 299.25 g/mol, XLogP of 2.61, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-methyl-1-[3-(trifluoromethyl)phenyl]triazol-4-yl]propanoic acid is sourced from PubChem (CID 82196731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).