3-[3-(2-hydroxyphenyl)triazol-4-yl]-2,2-dimethylpropanoic acid

C13H15N3O3 — CID 117167179

IUPAC3-[3-(2-hydroxyphenyl)triazol-4-yl]-2,2-dimethylpropanoic acid
SMILESCC(C)(Cc1cnnn1-c1ccccc1O)C(=O)O
InChIInChI=1S/C13H15N3O3/c1-13(2,12(18)19)7-9-8-14-15-16(9)10-5-3-4-6-11(10)17/h3-6,8,17H,7H2,1-2H3,(H,18,19)
InChIKeyRIYZUFGFBSOOHU-UHFFFAOYSA-N
MW261.28 g/mol
LogP1.63
Rot. Bonds4

About 3-[3-(2-hydroxyphenyl)triazol-4-yl]-2,2-dimethylpropanoic acid

3-[3-(2-hydroxyphenyl)triazol-4-yl]-2,2-dimethylpropanoic acid (PubChem CID 117167179) has the molecular formula C13H15N3O3 and a molecular weight of 261.28 g/mol. Its IUPAC name is 3-[3-(2-hydroxyphenyl)triazol-4-yl]-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-[3-(2-hydroxyphenyl)triazol-4-yl]-2,2-dimethylpropanoic acid
PubChem CID117167179
Molecular FormulaC13H15N3O3
Molecular Weight261.28 g/mol
Exact Mass261.11
IUPAC Name3-[3-(2-hydroxyphenyl)triazol-4-yl]-2,2-dimethylpropanoic acid
SMILESCC(C)(Cc1cnnn1-c1ccccc1O)C(=O)O
InChIInChI=1S/C13H15N3O3/c1-13(2,12(18)19)7-9-8-14-15-16(9)10-5-3-4-6-11(10)17/h3-6,8,17H,7H2,1-2H3,(H,18,19)
InChIKeyRIYZUFGFBSOOHU-UHFFFAOYSA-N
XLogP1.63
TPSA88.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.28
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2,2-dimethyl-3-[3-(2-methylphenyl)triazol-4-yl]propanoic acid
CID 117167171
2-[3-(2-hydroxyphenyl)triazol-4-yl]-2-methylpropanoic acid
CID 117167165
2-[3-(2-methylphenyl)triazol-4-yl]acetic acid
CID 43671526
2-[3-[2-(methoxymethyl)phenyl]triazol-4-yl]acetic acid
CID 54965389
2-[5-[1-(methylamino)ethyl]triazol-1-yl]phenol
CID 117167122
N-[[3-(2,3-dichlorophenyl)triazol-4-yl]methyl]-2-methylpropan-2-amine
CID 107451264
2-methyl-2-(3-phenyltriazol-4-yl)propanoic acid
CID 114690024
2,2-dimethyl-3-[1-(2-methylphenyl)triazol-4-yl]propanoic acid
CID 117167549
3-(4-hydroxy-1-methylindol-2-yl)-2,2-dimethylpropanoic acid
CID 117194610
3-(2-hydroxyphenyl)triazole-4-carbonitrile
CID 84660466
2-[3-(2-methylphenyl)triazol-4-yl]ethanol
CID 117167047
5-ethyl-1-(2-hydroxyphenyl)triazole-4-carboxylic acid
CID 105492249

Frequently Asked Questions

What is the IUPAC name of 3-[3-(2-hydroxyphenyl)triazol-4-yl]-2,2-dimethylpropanoic acid?
The IUPAC name of 3-[3-(2-hydroxyphenyl)triazol-4-yl]-2,2-dimethylpropanoic acid (CID 117167179) is 3-[3-(2-hydroxyphenyl)triazol-4-yl]-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-[3-(2-hydroxyphenyl)triazol-4-yl]-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-[3-(2-hydroxyphenyl)triazol-4-yl]-2,2-dimethylpropanoic acid is CC(C)(Cc1cnnn1-c1ccccc1O)C(=O)O.
What is the InChIKey of 3-[3-(2-hydroxyphenyl)triazol-4-yl]-2,2-dimethylpropanoic acid?
The InChIKey is RIYZUFGFBSOOHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O3/c1-13(2,12(18)19)7-9-8-14-15-16(9)10-5-3-4-6-11(10)17/h3-6,8,17H,7H2,1-2H3,(H,18,19).
What are the key properties of 3-[3-(2-hydroxyphenyl)triazol-4-yl]-2,2-dimethylpropanoic acid?
3-[3-(2-hydroxyphenyl)triazol-4-yl]-2,2-dimethylpropanoic acid has a molecular weight of 261.28 g/mol, XLogP of 1.63, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2-hydroxyphenyl)triazol-4-yl]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 117167179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).