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

C13H12F3N3O2 — CID 117167421

IUPAC2-methyl-3-[3-[4-(trifluoromethyl)phenyl]triazol-4-yl]propanoic acid
SMILESCC(Cc1cnnn1-c1ccc(C(F)(F)F)cc1)C(=O)O
InChIInChI=1S/C13H12F3N3O2/c1-8(12(20)21)6-11-7-17-18-19(11)10-4-2-9(3-5-10)13(14,15)16/h2-5,7-8H,6H2,1H3,(H,20,21)
InChIKeyVTCUUBNYJPEGBP-UHFFFAOYSA-N
MW299.25 g/mol
LogP2.55
Rot. Bonds4

About 2-methyl-3-[3-[4-(trifluoromethyl)phenyl]triazol-4-yl]propanoic acid

2-methyl-3-[3-[4-(trifluoromethyl)phenyl]triazol-4-yl]propanoic acid (PubChem CID 117167421) has the molecular formula C13H12F3N3O2 and a molecular weight of 299.25 g/mol. Its IUPAC name is 2-methyl-3-[3-[4-(trifluoromethyl)phenyl]triazol-4-yl]propanoic acid.

Molecular Properties

Compound Name2-methyl-3-[3-[4-(trifluoromethyl)phenyl]triazol-4-yl]propanoic acid
PubChem CID117167421
Molecular FormulaC13H12F3N3O2
Molecular Weight299.25 g/mol
Exact Mass299.09
IUPAC Name2-methyl-3-[3-[4-(trifluoromethyl)phenyl]triazol-4-yl]propanoic acid
SMILESCC(Cc1cnnn1-c1ccc(C(F)(F)F)cc1)C(=O)O
InChIInChI=1S/C13H12F3N3O2/c1-8(12(20)21)6-11-7-17-18-19(11)10-4-2-9(3-5-10)13(14,15)16/h2-5,7-8H,6H2,1H3,(H,20,21)
InChIKeyVTCUUBNYJPEGBP-UHFFFAOYSA-N
XLogP2.55
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 ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[3-(4-bromophenyl)triazol-4-yl]-2-methylpropanoic acid
CID 117167426
3-[3-(4-chlorophenyl)triazol-4-yl]-2-methylpropanoic acid
CID 117167425
2-[3-[4-(trifluoromethyl)phenyl]triazol-4-yl]propanoic acid
CID 117167409
1-[3-[3-(trifluoromethyl)phenyl]triazol-4-yl]propan-2-amine
CID 117167254
5-propan-2-yl-1-[4-(trifluoromethyl)phenyl]pyrazole-4-carboxylic acid
CID 81254450
3-(3-benzyltriazol-4-yl)-2-methylpropanoic acid
CID 84705120
2-methyl-4-[4-(trifluoromethyl)phenyl]butanoic acid
CID 81007800
1-phenyl-5-[[4-(trifluoromethyl)pyrazol-1-yl]methyl]triazole
CID 166208564
2-[3-[2-chloro-5-(trifluoromethyl)phenyl]triazol-4-yl]acetic acid
CID 43671539
1-(3-methyltriazol-4-yl)-2-[4-(trifluoromethyl)phenyl]ethanol
CID 115836029
2-methyl-3-[methyl-[[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]carbamoyl]amino]propanoic acid
CID 122011422
4-[5-(2-ethoxy-2-oxoethyl)triazol-1-yl]benzoic acid
CID 82222512

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[3-[4-(trifluoromethyl)phenyl]triazol-4-yl]propanoic acid?
The IUPAC name of 2-methyl-3-[3-[4-(trifluoromethyl)phenyl]triazol-4-yl]propanoic acid (CID 117167421) is 2-methyl-3-[3-[4-(trifluoromethyl)phenyl]triazol-4-yl]propanoic acid.
What is the SMILES notation for 2-methyl-3-[3-[4-(trifluoromethyl)phenyl]triazol-4-yl]propanoic acid?
The canonical SMILES for 2-methyl-3-[3-[4-(trifluoromethyl)phenyl]triazol-4-yl]propanoic acid is CC(Cc1cnnn1-c1ccc(C(F)(F)F)cc1)C(=O)O.
What is the InChIKey of 2-methyl-3-[3-[4-(trifluoromethyl)phenyl]triazol-4-yl]propanoic acid?
The InChIKey is VTCUUBNYJPEGBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F3N3O2/c1-8(12(20)21)6-11-7-17-18-19(11)10-4-2-9(3-5-10)13(14,15)16/h2-5,7-8H,6H2,1H3,(H,20,21).
What are the key properties of 2-methyl-3-[3-[4-(trifluoromethyl)phenyl]triazol-4-yl]propanoic acid?
2-methyl-3-[3-[4-(trifluoromethyl)phenyl]triazol-4-yl]propanoic acid has a molecular weight of 299.25 g/mol, XLogP of 2.55, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[3-[4-(trifluoromethyl)phenyl]triazol-4-yl]propanoic acid is sourced from PubChem (CID 117167421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).