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

C21H15N3O2 — CID 156834096

IUPAC3-[4-(4-phenylphenyl)triazol-1-yl]benzoic acid
SMILESO=C(O)c1cccc(-n2cc(-c3ccc(-c4ccccc4)cc3)nn2)c1
InChIInChI=1S/C21H15N3O2/c25-21(26)18-7-4-8-19(13-18)24-14-20(22-23-24)17-11-9-16(10-12-17)15-5-2-1-3-6-15/h1-14H,(H,25,26)
InChIKeyVNXDDQAOWGXPAK-UHFFFAOYSA-N
MW341.37 g/mol
LogP4.30
Rot. Bonds4

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

3-[4-(4-phenylphenyl)triazol-1-yl]benzoic acid (PubChem CID 156834096) has the molecular formula C21H15N3O2 and a molecular weight of 341.37 g/mol. Its IUPAC name is 3-[4-(4-phenylphenyl)triazol-1-yl]benzoic acid.

Molecular Properties

Compound Name3-[4-(4-phenylphenyl)triazol-1-yl]benzoic acid
PubChem CID156834096
Molecular FormulaC21H15N3O2
Molecular Weight341.37 g/mol
Exact Mass341.12
IUPAC Name3-[4-(4-phenylphenyl)triazol-1-yl]benzoic acid
SMILESO=C(O)c1cccc(-n2cc(-c3ccc(-c4ccccc4)cc3)nn2)c1
InChIInChI=1S/C21H15N3O2/c25-21(26)18-7-4-8-19(13-18)24-14-20(22-23-24)17-11-9-16(10-12-17)15-5-2-1-3-6-15/h1-14H,(H,25,26)
InChIKeyVNXDDQAOWGXPAK-UHFFFAOYSA-N
XLogP4.30
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.37
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-phenylphenyl)triazol-1-yl]benzoic acid?
The IUPAC name of 3-[4-(4-phenylphenyl)triazol-1-yl]benzoic acid (CID 156834096) is 3-[4-(4-phenylphenyl)triazol-1-yl]benzoic acid.
What is the SMILES notation for 3-[4-(4-phenylphenyl)triazol-1-yl]benzoic acid?
The canonical SMILES for 3-[4-(4-phenylphenyl)triazol-1-yl]benzoic acid is O=C(O)c1cccc(-n2cc(-c3ccc(-c4ccccc4)cc3)nn2)c1.
What is the InChIKey of 3-[4-(4-phenylphenyl)triazol-1-yl]benzoic acid?
The InChIKey is VNXDDQAOWGXPAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15N3O2/c25-21(26)18-7-4-8-19(13-18)24-14-20(22-23-24)17-11-9-16(10-12-17)15-5-2-1-3-6-15/h1-14H,(H,25,26).
What are the key properties of 3-[4-(4-phenylphenyl)triazol-1-yl]benzoic acid?
3-[4-(4-phenylphenyl)triazol-1-yl]benzoic acid has a molecular weight of 341.37 g/mol, XLogP of 4.30, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-phenylphenyl)triazol-1-yl]benzoic acid is sourced from PubChem (CID 156834096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).