4-(4-phenyltriazol-1-yl)benzoic acid

C15H11N3O2 — CID 82369673

IUPAC4-(4-phenyltriazol-1-yl)benzoic acid
SMILESO=C(O)c1ccc(-n2cc(-c3ccccc3)nn2)cc1
InChIInChI=1S/C15H11N3O2/c19-15(20)12-6-8-13(9-7-12)18-10-14(16-17-18)11-4-2-1-3-5-11/h1-10H,(H,19,20)
InChIKeyUEJIGEURQXSXJD-UHFFFAOYSA-N
MW265.27 g/mol
LogP2.63
Rot. Bonds3

About 4-(4-phenyltriazol-1-yl)benzoic acid

4-(4-phenyltriazol-1-yl)benzoic acid (PubChem CID 82369673) has the molecular formula C15H11N3O2 and a molecular weight of 265.27 g/mol. Its IUPAC name is 4-(4-phenyltriazol-1-yl)benzoic acid.

Molecular Properties

Compound Name4-(4-phenyltriazol-1-yl)benzoic acid
PubChem CID82369673
Molecular FormulaC15H11N3O2
Molecular Weight265.27 g/mol
Exact Mass265.09
IUPAC Name4-(4-phenyltriazol-1-yl)benzoic acid
SMILESO=C(O)c1ccc(-n2cc(-c3ccccc3)nn2)cc1
InChIInChI=1S/C15H11N3O2/c19-15(20)12-6-8-13(9-7-12)18-10-14(16-17-18)11-4-2-1-3-5-11/h1-10H,(H,19,20)
InChIKeyUEJIGEURQXSXJD-UHFFFAOYSA-N
XLogP2.63
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.27
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(4-phenyltriazol-1-yl)benzoic acid?
The IUPAC name of 4-(4-phenyltriazol-1-yl)benzoic acid (CID 82369673) is 4-(4-phenyltriazol-1-yl)benzoic acid.
What is the SMILES notation for 4-(4-phenyltriazol-1-yl)benzoic acid?
The canonical SMILES for 4-(4-phenyltriazol-1-yl)benzoic acid is O=C(O)c1ccc(-n2cc(-c3ccccc3)nn2)cc1.
What is the InChIKey of 4-(4-phenyltriazol-1-yl)benzoic acid?
The InChIKey is UEJIGEURQXSXJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11N3O2/c19-15(20)12-6-8-13(9-7-12)18-10-14(16-17-18)11-4-2-1-3-5-11/h1-10H,(H,19,20).
What are the key properties of 4-(4-phenyltriazol-1-yl)benzoic acid?
4-(4-phenyltriazol-1-yl)benzoic acid has a molecular weight of 265.27 g/mol, XLogP of 2.63, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-phenyltriazol-1-yl)benzoic acid is sourced from PubChem (CID 82369673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).