4-[1-[6-(2-hydroxyphenyl)-4-methyl-3-pyridinyl]triazol-4-yl]benzoic acid

C21H16N4O3 — CID 162663857

IUPAC4-[1-[6-(2-hydroxyphenyl)-4-methyl-3-pyridinyl]triazol-4-yl]benzoic acid
SMILESCc1cc(-c2ccccc2O)ncc1-n1cc(-c2ccc(C(=O)O)cc2)nn1
InChIInChI=1S/C21H16N4O3/c1-13-10-17(16-4-2-3-5-20(16)26)22-11-19(13)25-12-18(23-24-25)14-6-8-15(9-7-14)21(27)28/h2-12,26H,1H3,(H,27,28)
InChIKeyGKLWIFDACGFUCW-UHFFFAOYSA-N
MW372.38 g/mol
LogP3.71
Rot. Bonds4

About 4-[1-[6-(2-hydroxyphenyl)-4-methyl-3-pyridinyl]triazol-4-yl]benzoic acid

4-[1-[6-(2-hydroxyphenyl)-4-methyl-3-pyridinyl]triazol-4-yl]benzoic acid (PubChem CID 162663857) has the molecular formula C21H16N4O3 and a molecular weight of 372.38 g/mol. Its IUPAC name is 4-[1-[6-(2-hydroxyphenyl)-4-methyl-3-pyridinyl]triazol-4-yl]benzoic acid.

Molecular Properties

Compound Name4-[1-[6-(2-hydroxyphenyl)-4-methyl-3-pyridinyl]triazol-4-yl]benzoic acid
PubChem CID162663857
Molecular FormulaC21H16N4O3
Molecular Weight372.38 g/mol
Exact Mass372.12
IUPAC Name4-[1-[6-(2-hydroxyphenyl)-4-methyl-3-pyridinyl]triazol-4-yl]benzoic acid
SMILESCc1cc(-c2ccccc2O)ncc1-n1cc(-c2ccc(C(=O)O)cc2)nn1
InChIInChI=1S/C21H16N4O3/c1-13-10-17(16-4-2-3-5-20(16)26)22-11-19(13)25-12-18(23-24-25)14-6-8-15(9-7-14)21(27)28/h2-12,26H,1H3,(H,27,28)
InChIKeyGKLWIFDACGFUCW-UHFFFAOYSA-N
XLogP3.71
TPSA101.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.38
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[6-(2-hydroxyphenyl)-4-methyl-3-pyridinyl]triazol-4-yl]benzoic acid?
The IUPAC name of 4-[1-[6-(2-hydroxyphenyl)-4-methyl-3-pyridinyl]triazol-4-yl]benzoic acid (CID 162663857) is 4-[1-[6-(2-hydroxyphenyl)-4-methyl-3-pyridinyl]triazol-4-yl]benzoic acid.
What is the SMILES notation for 4-[1-[6-(2-hydroxyphenyl)-4-methyl-3-pyridinyl]triazol-4-yl]benzoic acid?
The canonical SMILES for 4-[1-[6-(2-hydroxyphenyl)-4-methyl-3-pyridinyl]triazol-4-yl]benzoic acid is Cc1cc(-c2ccccc2O)ncc1-n1cc(-c2ccc(C(=O)O)cc2)nn1.
What is the InChIKey of 4-[1-[6-(2-hydroxyphenyl)-4-methyl-3-pyridinyl]triazol-4-yl]benzoic acid?
The InChIKey is GKLWIFDACGFUCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N4O3/c1-13-10-17(16-4-2-3-5-20(16)26)22-11-19(13)25-12-18(23-24-25)14-6-8-15(9-7-14)21(27)28/h2-12,26H,1H3,(H,27,28).
What are the key properties of 4-[1-[6-(2-hydroxyphenyl)-4-methyl-3-pyridinyl]triazol-4-yl]benzoic acid?
4-[1-[6-(2-hydroxyphenyl)-4-methyl-3-pyridinyl]triazol-4-yl]benzoic acid has a molecular weight of 372.38 g/mol, XLogP of 3.71, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[6-(2-hydroxyphenyl)-4-methyl-3-pyridinyl]triazol-4-yl]benzoic acid is sourced from PubChem (CID 162663857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).