3-[1-[4-(3-hydroxyphenyl)phenyl]triazol-4-yl]benzoic acid

C21H15N3O3 — CID 156834100

IUPAC3-[1-[4-(3-hydroxyphenyl)phenyl]triazol-4-yl]benzoic acid
SMILESO=C(O)c1cccc(-c2cn(-c3ccc(-c4cccc(O)c4)cc3)nn2)c1
InChIInChI=1S/C21H15N3O3/c25-19-6-2-3-15(12-19)14-7-9-18(10-8-14)24-13-20(22-23-24)16-4-1-5-17(11-16)21(26)27/h1-13,25H,(H,26,27)
InChIKeyULNQVVKGTQYRGO-UHFFFAOYSA-N
MW357.37 g/mol
LogP4.01
Rot. Bonds4

About 3-[1-[4-(3-hydroxyphenyl)phenyl]triazol-4-yl]benzoic acid

3-[1-[4-(3-hydroxyphenyl)phenyl]triazol-4-yl]benzoic acid (PubChem CID 156834100) has the molecular formula C21H15N3O3 and a molecular weight of 357.37 g/mol. Its IUPAC name is 3-[1-[4-(3-hydroxyphenyl)phenyl]triazol-4-yl]benzoic acid.

Molecular Properties

Compound Name3-[1-[4-(3-hydroxyphenyl)phenyl]triazol-4-yl]benzoic acid
PubChem CID156834100
Molecular FormulaC21H15N3O3
Molecular Weight357.37 g/mol
Exact Mass357.11
IUPAC Name3-[1-[4-(3-hydroxyphenyl)phenyl]triazol-4-yl]benzoic acid
SMILESO=C(O)c1cccc(-c2cn(-c3ccc(-c4cccc(O)c4)cc3)nn2)c1
InChIInChI=1S/C21H15N3O3/c25-19-6-2-3-15(12-19)14-7-9-18(10-8-14)24-13-20(22-23-24)16-4-1-5-17(11-16)21(26)27/h1-13,25H,(H,26,27)
InChIKeyULNQVVKGTQYRGO-UHFFFAOYSA-N
XLogP4.01
TPSA88.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.37
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[4-(3-hydroxyphenyl)phenyl]triazol-4-yl]benzoic acid?
The IUPAC name of 3-[1-[4-(3-hydroxyphenyl)phenyl]triazol-4-yl]benzoic acid (CID 156834100) is 3-[1-[4-(3-hydroxyphenyl)phenyl]triazol-4-yl]benzoic acid.
What is the SMILES notation for 3-[1-[4-(3-hydroxyphenyl)phenyl]triazol-4-yl]benzoic acid?
The canonical SMILES for 3-[1-[4-(3-hydroxyphenyl)phenyl]triazol-4-yl]benzoic acid is O=C(O)c1cccc(-c2cn(-c3ccc(-c4cccc(O)c4)cc3)nn2)c1.
What is the InChIKey of 3-[1-[4-(3-hydroxyphenyl)phenyl]triazol-4-yl]benzoic acid?
The InChIKey is ULNQVVKGTQYRGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15N3O3/c25-19-6-2-3-15(12-19)14-7-9-18(10-8-14)24-13-20(22-23-24)16-4-1-5-17(11-16)21(26)27/h1-13,25H,(H,26,27).
What are the key properties of 3-[1-[4-(3-hydroxyphenyl)phenyl]triazol-4-yl]benzoic acid?
3-[1-[4-(3-hydroxyphenyl)phenyl]triazol-4-yl]benzoic acid has a molecular weight of 357.37 g/mol, XLogP of 4.01, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[4-(3-hydroxyphenyl)phenyl]triazol-4-yl]benzoic acid is sourced from PubChem (CID 156834100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).