4-[1-(4-hydroxyphenyl)triazol-4-yl]benzoic acid

C15H11N3O3 — CID 82367374

IUPAC4-[1-(4-hydroxyphenyl)triazol-4-yl]benzoic acid
SMILESO=C(O)c1ccc(-c2cn(-c3ccc(O)cc3)nn2)cc1
InChIInChI=1S/C15H11N3O3/c19-13-7-5-12(6-8-13)18-9-14(16-17-18)10-1-3-11(4-2-10)15(20)21/h1-9,19H,(H,20,21)
InChIKeyDIYKMEHQNFDEGG-UHFFFAOYSA-N
MW281.27 g/mol
LogP2.34
Rot. Bonds3

About 4-[1-(4-hydroxyphenyl)triazol-4-yl]benzoic acid

4-[1-(4-hydroxyphenyl)triazol-4-yl]benzoic acid (PubChem CID 82367374) has the molecular formula C15H11N3O3 and a molecular weight of 281.27 g/mol. Its IUPAC name is 4-[1-(4-hydroxyphenyl)triazol-4-yl]benzoic acid.

Molecular Properties

Compound Name4-[1-(4-hydroxyphenyl)triazol-4-yl]benzoic acid
PubChem CID82367374
Molecular FormulaC15H11N3O3
Molecular Weight281.27 g/mol
Exact Mass281.08
IUPAC Name4-[1-(4-hydroxyphenyl)triazol-4-yl]benzoic acid
SMILESO=C(O)c1ccc(-c2cn(-c3ccc(O)cc3)nn2)cc1
InChIInChI=1S/C15H11N3O3/c19-13-7-5-12(6-8-13)18-9-14(16-17-18)10-1-3-11(4-2-10)15(20)21/h1-9,19H,(H,20,21)
InChIKeyDIYKMEHQNFDEGG-UHFFFAOYSA-N
XLogP2.34
TPSA88.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.27
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(4-hydroxyphenyl)triazol-4-yl]benzoic acid?
The IUPAC name of 4-[1-(4-hydroxyphenyl)triazol-4-yl]benzoic acid (CID 82367374) is 4-[1-(4-hydroxyphenyl)triazol-4-yl]benzoic acid.
What is the SMILES notation for 4-[1-(4-hydroxyphenyl)triazol-4-yl]benzoic acid?
The canonical SMILES for 4-[1-(4-hydroxyphenyl)triazol-4-yl]benzoic acid is O=C(O)c1ccc(-c2cn(-c3ccc(O)cc3)nn2)cc1.
What is the InChIKey of 4-[1-(4-hydroxyphenyl)triazol-4-yl]benzoic acid?
The InChIKey is DIYKMEHQNFDEGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11N3O3/c19-13-7-5-12(6-8-13)18-9-14(16-17-18)10-1-3-11(4-2-10)15(20)21/h1-9,19H,(H,20,21).
What are the key properties of 4-[1-(4-hydroxyphenyl)triazol-4-yl]benzoic acid?
4-[1-(4-hydroxyphenyl)triazol-4-yl]benzoic acid has a molecular weight of 281.27 g/mol, XLogP of 2.34, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(4-hydroxyphenyl)triazol-4-yl]benzoic acid is sourced from PubChem (CID 82367374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).