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

C20H14N4O3 — CID 162646725

IUPAC4-[1-(4-pyridin-3-yloxyphenyl)triazol-4-yl]benzoic acid
SMILESO=C(O)c1ccc(-c2cn(-c3ccc(Oc4cccnc4)cc3)nn2)cc1
InChIInChI=1S/C20H14N4O3/c25-20(26)15-5-3-14(4-6-15)19-13-24(23-22-19)16-7-9-17(10-8-16)27-18-2-1-11-21-12-18/h1-13H,(H,25,26)
InChIKeyUXSILHXBOLKDBT-UHFFFAOYSA-N
MW358.36 g/mol
LogP3.82
Rot. Bonds5

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

4-[1-(4-pyridin-3-yloxyphenyl)triazol-4-yl]benzoic acid (PubChem CID 162646725) has the molecular formula C20H14N4O3 and a molecular weight of 358.36 g/mol. Its IUPAC name is 4-[1-(4-pyridin-3-yloxyphenyl)triazol-4-yl]benzoic acid.

Molecular Properties

Compound Name4-[1-(4-pyridin-3-yloxyphenyl)triazol-4-yl]benzoic acid
PubChem CID162646725
Molecular FormulaC20H14N4O3
Molecular Weight358.36 g/mol
Exact Mass358.11
IUPAC Name4-[1-(4-pyridin-3-yloxyphenyl)triazol-4-yl]benzoic acid
SMILESO=C(O)c1ccc(-c2cn(-c3ccc(Oc4cccnc4)cc3)nn2)cc1
InChIInChI=1S/C20H14N4O3/c25-20(26)15-5-3-14(4-6-15)19-13-24(23-22-19)16-7-9-17(10-8-16)27-18-2-1-11-21-12-18/h1-13H,(H,25,26)
InChIKeyUXSILHXBOLKDBT-UHFFFAOYSA-N
XLogP3.82
TPSA90.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.36
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

US10968198, Example 40
CID 122457220
US10968198, Example 39
CID 122457317
US11365192, Example 22-18
CID 156323880
Phenylpropanoic acid derivative, 17h
CID 10112604
2-[1-(2-Phenoxyethyl)triazol-4-yl]pyridine-4-carboxylic acid
CID 122191460
3-[4-[(5-Methyl-2-propan-2-ylphenoxy)methyl]triazol-1-yl]benzoic acid
CID 164623804
4-[1-[4-(2,5-Dimethoxyphenyl)phenyl]triazol-4-yl]pyridine-2-carboxylic acid
CID 156834074
4-[4-[4-(2,5-Dimethoxyphenyl)phenyl]triazol-1-yl]pyridine-2-carboxylic acid
CID 156834077
3-[4-[4-(3-Methoxyphenyl)phenyl]triazol-1-yl]benzoic acid
CID 156834089
Methyl 4-[4-[4-(2,5-dimethoxyphenyl)phenyl]triazol-1-yl]pyridine-2-carboxylate
CID 156834092
3-[4-[4-(2-Methoxyphenyl)phenyl]triazol-1-yl]benzoic acid
CID 156834097
US10752596, Example 82
CID 138532313

Frequently Asked Questions

What is the IUPAC name of 4-[1-(4-pyridin-3-yloxyphenyl)triazol-4-yl]benzoic acid?
The IUPAC name of 4-[1-(4-pyridin-3-yloxyphenyl)triazol-4-yl]benzoic acid (CID 162646725) is 4-[1-(4-pyridin-3-yloxyphenyl)triazol-4-yl]benzoic acid.
What is the SMILES notation for 4-[1-(4-pyridin-3-yloxyphenyl)triazol-4-yl]benzoic acid?
The canonical SMILES for 4-[1-(4-pyridin-3-yloxyphenyl)triazol-4-yl]benzoic acid is O=C(O)c1ccc(-c2cn(-c3ccc(Oc4cccnc4)cc3)nn2)cc1.
What is the InChIKey of 4-[1-(4-pyridin-3-yloxyphenyl)triazol-4-yl]benzoic acid?
The InChIKey is UXSILHXBOLKDBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14N4O3/c25-20(26)15-5-3-14(4-6-15)19-13-24(23-22-19)16-7-9-17(10-8-16)27-18-2-1-11-21-12-18/h1-13H,(H,25,26).
What are the key properties of 4-[1-(4-pyridin-3-yloxyphenyl)triazol-4-yl]benzoic acid?
4-[1-(4-pyridin-3-yloxyphenyl)triazol-4-yl]benzoic acid has a molecular weight of 358.36 g/mol, XLogP of 3.82, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(4-pyridin-3-yloxyphenyl)triazol-4-yl]benzoic acid is sourced from PubChem (CID 162646725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).