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

C21H15N3O2 — CID 156834067

IUPAC3-[1-(4-phenylphenyl)triazol-4-yl]benzoic acid
SMILESO=C(O)c1cccc(-c2cn(-c3ccc(-c4ccccc4)cc3)nn2)c1
InChIInChI=1S/C21H15N3O2/c25-21(26)18-8-4-7-17(13-18)20-14-24(23-22-20)19-11-9-16(10-12-19)15-5-2-1-3-6-15/h1-14H,(H,25,26)
InChIKeyAGFGDKVWDORUJW-UHFFFAOYSA-N
MW341.37 g/mol
LogP4.30
Rot. Bonds4

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

3-[1-(4-phenylphenyl)triazol-4-yl]benzoic acid (PubChem CID 156834067) has the molecular formula C21H15N3O2 and a molecular weight of 341.37 g/mol. Its IUPAC name is 3-[1-(4-phenylphenyl)triazol-4-yl]benzoic acid.

Molecular Properties

Compound Name3-[1-(4-phenylphenyl)triazol-4-yl]benzoic acid
PubChem CID156834067
Molecular FormulaC21H15N3O2
Molecular Weight341.37 g/mol
Exact Mass341.12
IUPAC Name3-[1-(4-phenylphenyl)triazol-4-yl]benzoic acid
SMILESO=C(O)c1cccc(-c2cn(-c3ccc(-c4ccccc4)cc3)nn2)c1
InChIInChI=1S/C21H15N3O2/c25-21(26)18-8-4-7-17(13-18)20-14-24(23-22-20)19-11-9-16(10-12-19)15-5-2-1-3-6-15/h1-14H,(H,25,26)
InChIKeyAGFGDKVWDORUJW-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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Related Compounds

3-[1-(4-carboxyphenyl)triazol-4-yl]benzoic acid
CID 166434559
3-[1-[4-(3,4-dimethoxyphenyl)phenyl]triazol-4-yl]benzoic acid
CID 156834068
3-[1-[4-(1,3-benzodioxol-5-yl)phenyl]triazol-4-yl]benzoic acid
CID 156834079
3-phenyl-5-[1-[4-(trifluoromethyl)phenyl]triazol-4-yl]benzoic acid
CID 175917729
3-[4-(4-bromophenyl)triazol-1-yl]benzoic acid
CID 44621523
4-[4-[3-[1-(4-carboxyphenyl)triazol-4-yl]phenyl]triazol-1-yl]-2-hydroxybenzoic acid
CID 138741012
1-phenyl-4-(4-phenylphenyl)triazole
CID 140714352
4-[1-(4-hydroxyphenyl)triazol-4-yl]benzoic acid
CID 82367374
5-[1-(3,5-dicarboxyphenyl)triazol-4-yl]benzene-1,3-dicarboxylic acid
CID 102346058
methyl 4-[1-(3-phenylphenyl)triazol-4-yl]benzoate
CID 162659087
3-[1-(4-hydroxyphenyl)triazol-4-yl]phenol
CID 44585930
4-[4-(4-phenyltriazol-1-yl)phenyl]-2,6-dipyridin-2-ylpyridine
CID 162662895

Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-phenylphenyl)triazol-4-yl]benzoic acid?
The IUPAC name of 3-[1-(4-phenylphenyl)triazol-4-yl]benzoic acid (CID 156834067) is 3-[1-(4-phenylphenyl)triazol-4-yl]benzoic acid.
What is the SMILES notation for 3-[1-(4-phenylphenyl)triazol-4-yl]benzoic acid?
The canonical SMILES for 3-[1-(4-phenylphenyl)triazol-4-yl]benzoic acid is O=C(O)c1cccc(-c2cn(-c3ccc(-c4ccccc4)cc3)nn2)c1.
What is the InChIKey of 3-[1-(4-phenylphenyl)triazol-4-yl]benzoic acid?
The InChIKey is AGFGDKVWDORUJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15N3O2/c25-21(26)18-8-4-7-17(13-18)20-14-24(23-22-20)19-11-9-16(10-12-19)15-5-2-1-3-6-15/h1-14H,(H,25,26).
What are the key properties of 3-[1-(4-phenylphenyl)triazol-4-yl]benzoic acid?
3-[1-(4-phenylphenyl)triazol-4-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-[1-(4-phenylphenyl)triazol-4-yl]benzoic acid is sourced from PubChem (CID 156834067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).