4-[1-[5-(4-methoxyphenyl)-3-pyridinyl]triazol-4-yl]benzoic acid

C21H16N4O3 — CID 162651312

IUPAC4-[1-[5-(4-methoxyphenyl)-3-pyridinyl]triazol-4-yl]benzoic acid
SMILESCOc1ccc(-c2cncc(-n3cc(-c4ccc(C(=O)O)cc4)nn3)c2)cc1
InChIInChI=1S/C21H16N4O3/c1-28-19-8-6-14(7-9-19)17-10-18(12-22-11-17)25-13-20(23-24-25)15-2-4-16(5-3-15)21(26)27/h2-13H,1H3,(H,26,27)
InChIKeyFLQAPYUAQUBVGI-UHFFFAOYSA-N
MW372.38 g/mol
LogP3.70
Rot. Bonds5

About 4-[1-[5-(4-methoxyphenyl)-3-pyridinyl]triazol-4-yl]benzoic acid

4-[1-[5-(4-methoxyphenyl)-3-pyridinyl]triazol-4-yl]benzoic acid (PubChem CID 162651312) has the molecular formula C21H16N4O3 and a molecular weight of 372.38 g/mol. Its IUPAC name is 4-[1-[5-(4-methoxyphenyl)-3-pyridinyl]triazol-4-yl]benzoic acid.

Molecular Properties

Compound Name4-[1-[5-(4-methoxyphenyl)-3-pyridinyl]triazol-4-yl]benzoic acid
PubChem CID162651312
Molecular FormulaC21H16N4O3
Molecular Weight372.38 g/mol
Exact Mass372.12
IUPAC Name4-[1-[5-(4-methoxyphenyl)-3-pyridinyl]triazol-4-yl]benzoic acid
SMILESCOc1ccc(-c2cncc(-n3cc(-c4ccc(C(=O)O)cc4)nn3)c2)cc1
InChIInChI=1S/C21H16N4O3/c1-28-19-8-6-14(7-9-19)17-10-18(12-22-11-17)25-13-20(23-24-25)15-2-4-16(5-3-15)21(26)27/h2-13H,1H3,(H,26,27)
InChIKeyFLQAPYUAQUBVGI-UHFFFAOYSA-N
XLogP3.70
TPSA90.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.38
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[5-(4-methoxyphenyl)-3-pyridinyl]triazol-4-yl]benzoic acid?
The IUPAC name of 4-[1-[5-(4-methoxyphenyl)-3-pyridinyl]triazol-4-yl]benzoic acid (CID 162651312) is 4-[1-[5-(4-methoxyphenyl)-3-pyridinyl]triazol-4-yl]benzoic acid.
What is the SMILES notation for 4-[1-[5-(4-methoxyphenyl)-3-pyridinyl]triazol-4-yl]benzoic acid?
The canonical SMILES for 4-[1-[5-(4-methoxyphenyl)-3-pyridinyl]triazol-4-yl]benzoic acid is COc1ccc(-c2cncc(-n3cc(-c4ccc(C(=O)O)cc4)nn3)c2)cc1.
What is the InChIKey of 4-[1-[5-(4-methoxyphenyl)-3-pyridinyl]triazol-4-yl]benzoic acid?
The InChIKey is FLQAPYUAQUBVGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N4O3/c1-28-19-8-6-14(7-9-19)17-10-18(12-22-11-17)25-13-20(23-24-25)15-2-4-16(5-3-15)21(26)27/h2-13H,1H3,(H,26,27).
What are the key properties of 4-[1-[5-(4-methoxyphenyl)-3-pyridinyl]triazol-4-yl]benzoic acid?
4-[1-[5-(4-methoxyphenyl)-3-pyridinyl]triazol-4-yl]benzoic acid has a molecular weight of 372.38 g/mol, XLogP of 3.70, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[5-(4-methoxyphenyl)-3-pyridinyl]triazol-4-yl]benzoic acid is sourced from PubChem (CID 162651312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).