3-[1-(4-hydroxyphenyl)-1,2,4-triazol-3-yl]propanoic acid

C11H11N3O3 — CID 58775700

IUPAC3-[1-(4-hydroxyphenyl)-1,2,4-triazol-3-yl]propanoic acid
SMILESO=C(O)CCc1ncn(-c2ccc(O)cc2)n1
InChIInChI=1S/C11H11N3O3/c15-9-3-1-8(2-4-9)14-7-12-10(13-14)5-6-11(16)17/h1-4,7,15H,5-6H2,(H,16,17)
InChIKeyCYLPGWANHGFQDJ-UHFFFAOYSA-N
MW233.23 g/mol
LogP0.99
Rot. Bonds4

About 3-[1-(4-hydroxyphenyl)-1,2,4-triazol-3-yl]propanoic acid

3-[1-(4-hydroxyphenyl)-1,2,4-triazol-3-yl]propanoic acid (PubChem CID 58775700) has the molecular formula C11H11N3O3 and a molecular weight of 233.23 g/mol. Its IUPAC name is 3-[1-(4-hydroxyphenyl)-1,2,4-triazol-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-(4-hydroxyphenyl)-1,2,4-triazol-3-yl]propanoic acid
PubChem CID58775700
Molecular FormulaC11H11N3O3
Molecular Weight233.23 g/mol
Exact Mass233.08
IUPAC Name3-[1-(4-hydroxyphenyl)-1,2,4-triazol-3-yl]propanoic acid
SMILESO=C(O)CCc1ncn(-c2ccc(O)cc2)n1
InChIInChI=1S/C11H11N3O3/c15-9-3-1-8(2-4-9)14-7-12-10(13-14)5-6-11(16)17/h1-4,7,15H,5-6H2,(H,16,17)
InChIKeyCYLPGWANHGFQDJ-UHFFFAOYSA-N
XLogP0.99
TPSA88.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.23
LogP ≤ 50.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-hydroxyphenyl)-1,2,4-triazol-3-yl]propanoic acid?
The IUPAC name of 3-[1-(4-hydroxyphenyl)-1,2,4-triazol-3-yl]propanoic acid (CID 58775700) is 3-[1-(4-hydroxyphenyl)-1,2,4-triazol-3-yl]propanoic acid.
What is the SMILES notation for 3-[1-(4-hydroxyphenyl)-1,2,4-triazol-3-yl]propanoic acid?
The canonical SMILES for 3-[1-(4-hydroxyphenyl)-1,2,4-triazol-3-yl]propanoic acid is O=C(O)CCc1ncn(-c2ccc(O)cc2)n1.
What is the InChIKey of 3-[1-(4-hydroxyphenyl)-1,2,4-triazol-3-yl]propanoic acid?
The InChIKey is CYLPGWANHGFQDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3O3/c15-9-3-1-8(2-4-9)14-7-12-10(13-14)5-6-11(16)17/h1-4,7,15H,5-6H2,(H,16,17).
What are the key properties of 3-[1-(4-hydroxyphenyl)-1,2,4-triazol-3-yl]propanoic acid?
3-[1-(4-hydroxyphenyl)-1,2,4-triazol-3-yl]propanoic acid has a molecular weight of 233.23 g/mol, XLogP of 0.99, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-hydroxyphenyl)-1,2,4-triazol-3-yl]propanoic acid is sourced from PubChem (CID 58775700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).