2-methyl-3-[1-[2-(trifluoromethyl)phenyl]triazol-4-yl]propanoic acid

C13H12F3N3O2 — CID 117167544

IUPAC2-methyl-3-[1-[2-(trifluoromethyl)phenyl]triazol-4-yl]propanoic acid
SMILESCC(Cc1cn(-c2ccccc2C(F)(F)F)nn1)C(=O)O
InChIInChI=1S/C13H12F3N3O2/c1-8(12(20)21)6-9-7-19(18-17-9)11-5-3-2-4-10(11)13(14,15)16/h2-5,7-8H,6H2,1H3,(H,20,21)
InChIKeyAUQWMGOYJYEAAE-UHFFFAOYSA-N
MW299.25 g/mol
LogP2.55
Rot. Bonds4

About 2-methyl-3-[1-[2-(trifluoromethyl)phenyl]triazol-4-yl]propanoic acid

2-methyl-3-[1-[2-(trifluoromethyl)phenyl]triazol-4-yl]propanoic acid (PubChem CID 117167544) has the molecular formula C13H12F3N3O2 and a molecular weight of 299.25 g/mol. Its IUPAC name is 2-methyl-3-[1-[2-(trifluoromethyl)phenyl]triazol-4-yl]propanoic acid.

Molecular Properties

Compound Name2-methyl-3-[1-[2-(trifluoromethyl)phenyl]triazol-4-yl]propanoic acid
PubChem CID117167544
Molecular FormulaC13H12F3N3O2
Molecular Weight299.25 g/mol
Exact Mass299.09
IUPAC Name2-methyl-3-[1-[2-(trifluoromethyl)phenyl]triazol-4-yl]propanoic acid
SMILESCC(Cc1cn(-c2ccccc2C(F)(F)F)nn1)C(=O)O
InChIInChI=1S/C13H12F3N3O2/c1-8(12(20)21)6-9-7-19(18-17-9)11-5-3-2-4-10(11)13(14,15)16/h2-5,7-8H,6H2,1H3,(H,20,21)
InChIKeyAUQWMGOYJYEAAE-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

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-[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
2-[(3S,4R)-1-[(2,5-difluorophenyl)methyl]-4-(1-methyltriazol-4-yl)pyrrolidin-3-yl]acetic acid
CID 164641976
3-[1-(3,5-Difluorophenyl)triazol-4-yl]propanoic acid
CID 66657646
3-[1-(2-Fluoro-4-methylphenyl)triazol-4-yl]cyclohexa-1,3-diene-1-carboxylic acid
CID 70930265
3-[1-(4-Fluorophenyl)triazol-4-yl]propanoic acid
CID 82369411

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[1-[2-(trifluoromethyl)phenyl]triazol-4-yl]propanoic acid?
The IUPAC name of 2-methyl-3-[1-[2-(trifluoromethyl)phenyl]triazol-4-yl]propanoic acid (CID 117167544) is 2-methyl-3-[1-[2-(trifluoromethyl)phenyl]triazol-4-yl]propanoic acid.
What is the SMILES notation for 2-methyl-3-[1-[2-(trifluoromethyl)phenyl]triazol-4-yl]propanoic acid?
The canonical SMILES for 2-methyl-3-[1-[2-(trifluoromethyl)phenyl]triazol-4-yl]propanoic acid is CC(Cc1cn(-c2ccccc2C(F)(F)F)nn1)C(=O)O.
What is the InChIKey of 2-methyl-3-[1-[2-(trifluoromethyl)phenyl]triazol-4-yl]propanoic acid?
The InChIKey is AUQWMGOYJYEAAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F3N3O2/c1-8(12(20)21)6-9-7-19(18-17-9)11-5-3-2-4-10(11)13(14,15)16/h2-5,7-8H,6H2,1H3,(H,20,21).
What are the key properties of 2-methyl-3-[1-[2-(trifluoromethyl)phenyl]triazol-4-yl]propanoic acid?
2-methyl-3-[1-[2-(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-[1-[2-(trifluoromethyl)phenyl]triazol-4-yl]propanoic acid is sourced from PubChem (CID 117167544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).