3-[1-(2-hydroxy-4-methylphenyl)triazol-4-yl]propanoic acid

C12H13N3O3 — CID 82369417

IUPAC3-[1-(2-hydroxy-4-methylphenyl)triazol-4-yl]propanoic acid
SMILESCc1ccc(-n2cc(CCC(=O)O)nn2)c(O)c1
InChIInChI=1S/C12H13N3O3/c1-8-2-4-10(11(16)6-8)15-7-9(13-14-15)3-5-12(17)18/h2,4,6-7,16H,3,5H2,1H3,(H,17,18)
InChIKeyYYAASJRZULUFDV-UHFFFAOYSA-N
MW247.25 g/mol
LogP1.30
Rot. Bonds4

About 3-[1-(2-hydroxy-4-methylphenyl)triazol-4-yl]propanoic acid

3-[1-(2-hydroxy-4-methylphenyl)triazol-4-yl]propanoic acid (PubChem CID 82369417) has the molecular formula C12H13N3O3 and a molecular weight of 247.25 g/mol. Its IUPAC name is 3-[1-(2-hydroxy-4-methylphenyl)triazol-4-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-(2-hydroxy-4-methylphenyl)triazol-4-yl]propanoic acid
PubChem CID82369417
Molecular FormulaC12H13N3O3
Molecular Weight247.25 g/mol
Exact Mass247.10
IUPAC Name3-[1-(2-hydroxy-4-methylphenyl)triazol-4-yl]propanoic acid
SMILESCc1ccc(-n2cc(CCC(=O)O)nn2)c(O)c1
InChIInChI=1S/C12H13N3O3/c1-8-2-4-10(11(16)6-8)15-7-9(13-14-15)3-5-12(17)18/h2,4,6-7,16H,3,5H2,1H3,(H,17,18)
InChIKeyYYAASJRZULUFDV-UHFFFAOYSA-N
XLogP1.30
TPSA88.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.25
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[1-(2-hydroxy-5-methylphenyl)triazol-4-yl]propanoic acid
CID 82369441
3-[1-(2,4-dimethylphenyl)triazol-4-yl]propanoic acid
CID 82369444
5-[1-(2-chloro-4-methylphenyl)triazol-4-yl]pentanoic acid
CID 104538550
5-[1-(2,5-dimethylphenyl)triazol-4-yl]pentanoic acid
CID 104538558
3-[1-(5-iodo-2-methylphenyl)triazol-4-yl]propanoic acid
CID 114257631
3-[1-(2,5-dichlorophenyl)triazol-4-yl]propanoic acid
CID 82369431
3-(1-phenyltriazol-4-yl)propanoic acid
CID 15619013
5-[1-(4-methylphenyl)triazol-4-yl]pentanoic acid
CID 104538527
3-[1-(3-hydroxyphenyl)triazol-4-yl]propanoic acid
CID 82369403
3-[1-[2-(methoxymethyl)phenyl]triazol-4-yl]propanoic acid
CID 107460491
3-[1-(2-methyl-3-nitrophenyl)triazol-4-yl]propanoic acid
CID 107460470
3-[1-(3,5-dichlorophenyl)triazol-4-yl]propanoic acid
CID 82369407

Frequently Asked Questions

What is the IUPAC name of 3-[1-(2-hydroxy-4-methylphenyl)triazol-4-yl]propanoic acid?
The IUPAC name of 3-[1-(2-hydroxy-4-methylphenyl)triazol-4-yl]propanoic acid (CID 82369417) is 3-[1-(2-hydroxy-4-methylphenyl)triazol-4-yl]propanoic acid.
What is the SMILES notation for 3-[1-(2-hydroxy-4-methylphenyl)triazol-4-yl]propanoic acid?
The canonical SMILES for 3-[1-(2-hydroxy-4-methylphenyl)triazol-4-yl]propanoic acid is Cc1ccc(-n2cc(CCC(=O)O)nn2)c(O)c1.
What is the InChIKey of 3-[1-(2-hydroxy-4-methylphenyl)triazol-4-yl]propanoic acid?
The InChIKey is YYAASJRZULUFDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O3/c1-8-2-4-10(11(16)6-8)15-7-9(13-14-15)3-5-12(17)18/h2,4,6-7,16H,3,5H2,1H3,(H,17,18).
What are the key properties of 3-[1-(2-hydroxy-4-methylphenyl)triazol-4-yl]propanoic acid?
3-[1-(2-hydroxy-4-methylphenyl)triazol-4-yl]propanoic acid has a molecular weight of 247.25 g/mol, XLogP of 1.30, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2-hydroxy-4-methylphenyl)triazol-4-yl]propanoic acid is sourced from PubChem (CID 82369417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).