3-[1-(2-hydroxy-3-phenylpropyl)triazol-4-yl]-2,2-dimethylpropanoic acid

C16H21N3O3 — CID 167869215

IUPAC3-[1-(2-hydroxy-3-phenylpropyl)triazol-4-yl]-2,2-dimethylpropanoic acid
SMILESCC(C)(Cc1cn(CC(O)Cc2ccccc2)nn1)C(=O)O
InChIInChI=1S/C16H21N3O3/c1-16(2,15(21)22)9-13-10-19(18-17-13)11-14(20)8-12-6-4-3-5-7-12/h3-7,10,14,20H,8-9,11H2,1-2H3,(H,21,22)
InChIKeyJGWWCZOQGYQJGH-UHFFFAOYSA-N
MW303.36 g/mol
LogP1.53
Rot. Bonds7

About 3-[1-(2-hydroxy-3-phenylpropyl)triazol-4-yl]-2,2-dimethylpropanoic acid

3-[1-(2-hydroxy-3-phenylpropyl)triazol-4-yl]-2,2-dimethylpropanoic acid (PubChem CID 167869215) has the molecular formula C16H21N3O3 and a molecular weight of 303.36 g/mol. Its IUPAC name is 3-[1-(2-hydroxy-3-phenylpropyl)triazol-4-yl]-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-[1-(2-hydroxy-3-phenylpropyl)triazol-4-yl]-2,2-dimethylpropanoic acid
PubChem CID167869215
Molecular FormulaC16H21N3O3
Molecular Weight303.36 g/mol
Exact Mass303.16
IUPAC Name3-[1-(2-hydroxy-3-phenylpropyl)triazol-4-yl]-2,2-dimethylpropanoic acid
SMILESCC(C)(Cc1cn(CC(O)Cc2ccccc2)nn1)C(=O)O
InChIInChI=1S/C16H21N3O3/c1-16(2,15(21)22)9-13-10-19(18-17-13)11-14(20)8-12-6-4-3-5-7-12/h3-7,10,14,20H,8-9,11H2,1-2H3,(H,21,22)
InChIKeyJGWWCZOQGYQJGH-UHFFFAOYSA-N
XLogP1.53
TPSA88.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2,2-dimethyl-3-[1-[(2S)-2-(methylamino)-3-oxobutyl]triazol-4-yl]propanoic acid
CID 163667257
2-[1-(2-hydroxybutyl)triazol-4-yl]acetic acid
CID 107461469
dimethyl 2-[(1-benzyltriazol-4-yl)methyl]propanedioate
CID 132562921
2-amino-3-(1-benzyltriazol-4-yl)propanoic acid
CID 24884626
3-[1-(2-hydroxy-3-propan-2-yloxypropyl)triazol-4-yl]propanoic acid
CID 107461047
1-phenyl-3-(1,2,4-triazol-1-yl)propan-2-ol
CID 19849797
[2-hydroxy-3-[4-[[methyl(2-phenylethyl)amino]methyl]triazol-1-yl]propyl] N-benzylcarbamate
CID 46862932
2-[2-hydroxy-3-(4-methyltriazol-1-yl)propyl]isoindole-1,3-dione
CID 138020559
2,2-dimethyl-3-phenylmethoxypropanoic acid
CID 13478288
2-[4-[4-[2-(1-benzyltriazol-4-yl)ethyl]phenyl]phenyl]-2-methylpropanoic acid
CID 90047737
N-benzyl-N-[2-methyl-1-oxo-1-[[(2S)-1-[4-(phenoxymethyl)triazol-1-yl]propan-2-yl]amino]propan-2-yl]benzamide
CID 102174636
1,6-diphenylhexane-2,5-diol
CID 15072586

Frequently Asked Questions

What is the IUPAC name of 3-[1-(2-hydroxy-3-phenylpropyl)triazol-4-yl]-2,2-dimethylpropanoic acid?
The IUPAC name of 3-[1-(2-hydroxy-3-phenylpropyl)triazol-4-yl]-2,2-dimethylpropanoic acid (CID 167869215) is 3-[1-(2-hydroxy-3-phenylpropyl)triazol-4-yl]-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-[1-(2-hydroxy-3-phenylpropyl)triazol-4-yl]-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-[1-(2-hydroxy-3-phenylpropyl)triazol-4-yl]-2,2-dimethylpropanoic acid is CC(C)(Cc1cn(CC(O)Cc2ccccc2)nn1)C(=O)O.
What is the InChIKey of 3-[1-(2-hydroxy-3-phenylpropyl)triazol-4-yl]-2,2-dimethylpropanoic acid?
The InChIKey is JGWWCZOQGYQJGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O3/c1-16(2,15(21)22)9-13-10-19(18-17-13)11-14(20)8-12-6-4-3-5-7-12/h3-7,10,14,20H,8-9,11H2,1-2H3,(H,21,22).
What are the key properties of 3-[1-(2-hydroxy-3-phenylpropyl)triazol-4-yl]-2,2-dimethylpropanoic acid?
3-[1-(2-hydroxy-3-phenylpropyl)triazol-4-yl]-2,2-dimethylpropanoic acid has a molecular weight of 303.36 g/mol, XLogP of 1.53, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2-hydroxy-3-phenylpropyl)triazol-4-yl]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 167869215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).