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

C13H12F3N3O3 — CID 167772310

IUPAC3-[4-[hydroxy-[3-(trifluoromethyl)phenyl]methyl]triazol-1-yl]propanoic acid
SMILESO=C(O)CCn1cc(C(O)c2cccc(C(F)(F)F)c2)nn1
InChIInChI=1S/C13H12F3N3O3/c14-13(15,16)9-3-1-2-8(6-9)12(22)10-7-19(18-17-10)5-4-11(20)21/h1-3,6-7,12,22H,4-5H2,(H,20,21)
InChIKeyCGXRNJGOLJSRFL-UHFFFAOYSA-N
MW315.25 g/mol
LogP1.85
Rot. Bonds5

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

3-[4-[hydroxy-[3-(trifluoromethyl)phenyl]methyl]triazol-1-yl]propanoic acid (PubChem CID 167772310) has the molecular formula C13H12F3N3O3 and a molecular weight of 315.25 g/mol. Its IUPAC name is 3-[4-[hydroxy-[3-(trifluoromethyl)phenyl]methyl]triazol-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-[hydroxy-[3-(trifluoromethyl)phenyl]methyl]triazol-1-yl]propanoic acid
PubChem CID167772310
Molecular FormulaC13H12F3N3O3
Molecular Weight315.25 g/mol
Exact Mass315.08
IUPAC Name3-[4-[hydroxy-[3-(trifluoromethyl)phenyl]methyl]triazol-1-yl]propanoic acid
SMILESO=C(O)CCn1cc(C(O)c2cccc(C(F)(F)F)c2)nn1
InChIInChI=1S/C13H12F3N3O3/c14-13(15,16)9-3-1-2-8(6-9)12(22)10-7-19(18-17-10)5-4-11(20)21/h1-3,6-7,12,22H,4-5H2,(H,20,21)
InChIKeyCGXRNJGOLJSRFL-UHFFFAOYSA-N
XLogP1.85
TPSA88.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.25
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-(1-{[3-(trifluoromethyl)phenyl]methyl}-1H-1,2,3-triazol-4-yl)ethan-1-ol
CID 75176209
methyl (Z,5R,6S,7Z)-7-[(1S)-1-[1-[(2S)-1-hydroxy-3-phenylpropan-2-yl]triazol-4-yl]ethoxy]imino-6-methoxy-5-methylhept-3-enoate
CID 16758514
1-(1-Octyltriazol-4-yl)-2-phenyl-ethanol
CID 56673743
[1-[(2,2-Dimethyl-1,3-dioxolan-4-yl)methyl]triazol-4-yl]-[4-(trifluoromethyl)phenyl]methanol
CID 134140569
(1-Benzyltriazol-4-yl)-[4-(trifluoromethyl)phenyl]methanol
CID 134153294
(1-(2,2-difluoro-2-phenylethyl)-1H-1,2,3-triazol-4-yl)methanol
CID 113564363
(1-Benzyltriazol-4-yl)-phenylmethanol
CID 11459772
methyl {4-[hydroxy(diphenyl)methyl]-1H-1,2,3-triazol-1-yl}acetate
CID 30239096
1-[2-(4-fluorophenyl)-2-hydroxyethyl]-1H-1,2,3-triazole-4-carboxylic acid
CID 56771392
Ethyl 5-(1-ethyltriazol-4-yl)-3-[3-(hydroxymethyl)-4-(trifluoromethyl)phenyl]pentanoate
CID 118170330
5-(1-Ethyltriazol-4-yl)-3-[3-(hydroxymethyl)-4-(trifluoromethyl)phenyl]pentanoic acid
CID 118170621
(4-Fluorophenyl)(1-methyl-1H-1,2,3-triazol-4-yl)methanol
CID 124180140

Frequently Asked Questions

What is the IUPAC name of 3-[4-[hydroxy-[3-(trifluoromethyl)phenyl]methyl]triazol-1-yl]propanoic acid?
The IUPAC name of 3-[4-[hydroxy-[3-(trifluoromethyl)phenyl]methyl]triazol-1-yl]propanoic acid (CID 167772310) is 3-[4-[hydroxy-[3-(trifluoromethyl)phenyl]methyl]triazol-1-yl]propanoic acid.
What is the SMILES notation for 3-[4-[hydroxy-[3-(trifluoromethyl)phenyl]methyl]triazol-1-yl]propanoic acid?
The canonical SMILES for 3-[4-[hydroxy-[3-(trifluoromethyl)phenyl]methyl]triazol-1-yl]propanoic acid is O=C(O)CCn1cc(C(O)c2cccc(C(F)(F)F)c2)nn1.
What is the InChIKey of 3-[4-[hydroxy-[3-(trifluoromethyl)phenyl]methyl]triazol-1-yl]propanoic acid?
The InChIKey is CGXRNJGOLJSRFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F3N3O3/c14-13(15,16)9-3-1-2-8(6-9)12(22)10-7-19(18-17-10)5-4-11(20)21/h1-3,6-7,12,22H,4-5H2,(H,20,21).
What are the key properties of 3-[4-[hydroxy-[3-(trifluoromethyl)phenyl]methyl]triazol-1-yl]propanoic acid?
3-[4-[hydroxy-[3-(trifluoromethyl)phenyl]methyl]triazol-1-yl]propanoic acid has a molecular weight of 315.25 g/mol, XLogP of 1.85, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[hydroxy-[3-(trifluoromethyl)phenyl]methyl]triazol-1-yl]propanoic acid is sourced from PubChem (CID 167772310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).