3-[4-(4-acetylphenyl)triazol-1-yl]-5-(4-piperidin-4-ylphenyl)benzoic acid

C28H26N4O3 — CID 135356805

IUPAC3-[4-(4-acetylphenyl)triazol-1-yl]-5-(4-piperidin-4-ylphenyl)benzoic acid
SMILESCC(=O)c1ccc(-c2cn(-c3cc(C(=O)O)cc(-c4ccc(C5CCNCC5)cc4)c3)nn2)cc1
InChIInChI=1S/C28H26N4O3/c1-18(33)19-2-8-23(9-3-19)27-17-32(31-30-27)26-15-24(14-25(16-26)28(34)35)21-6-4-20(5-7-21)22-10-12-29-13-11-22/h2-9,14-17,22,29H,10-13H2,1H3,(H,34,35)
InChIKeyDDQZPJJWASFOQE-UHFFFAOYSA-N
MW466.54 g/mol
LogP4.97
Rot. Bonds6

About 3-[4-(4-acetylphenyl)triazol-1-yl]-5-(4-piperidin-4-ylphenyl)benzoic acid

3-[4-(4-acetylphenyl)triazol-1-yl]-5-(4-piperidin-4-ylphenyl)benzoic acid (PubChem CID 135356805) has the molecular formula C28H26N4O3 and a molecular weight of 466.54 g/mol. Its IUPAC name is 3-[4-(4-acetylphenyl)triazol-1-yl]-5-(4-piperidin-4-ylphenyl)benzoic acid.

Molecular Properties

Compound Name3-[4-(4-acetylphenyl)triazol-1-yl]-5-(4-piperidin-4-ylphenyl)benzoic acid
PubChem CID135356805
Molecular FormulaC28H26N4O3
Molecular Weight466.54 g/mol
Exact Mass466.20
IUPAC Name3-[4-(4-acetylphenyl)triazol-1-yl]-5-(4-piperidin-4-ylphenyl)benzoic acid
SMILESCC(=O)c1ccc(-c2cn(-c3cc(C(=O)O)cc(-c4ccc(C5CCNCC5)cc4)c3)nn2)cc1
InChIInChI=1S/C28H26N4O3/c1-18(33)19-2-8-23(9-3-19)27-17-32(31-30-27)26-15-24(14-25(16-26)28(34)35)21-6-4-20(5-7-21)22-10-12-29-13-11-22/h2-9,14-17,22,29H,10-13H2,1H3,(H,34,35)
InChIKeyDDQZPJJWASFOQE-UHFFFAOYSA-N
XLogP4.97
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.54
LogP ≤ 54.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-acetylphenyl)triazol-1-yl]-5-(4-piperidin-4-ylphenyl)benzoic acid?
The IUPAC name of 3-[4-(4-acetylphenyl)triazol-1-yl]-5-(4-piperidin-4-ylphenyl)benzoic acid (CID 135356805) is 3-[4-(4-acetylphenyl)triazol-1-yl]-5-(4-piperidin-4-ylphenyl)benzoic acid.
What is the SMILES notation for 3-[4-(4-acetylphenyl)triazol-1-yl]-5-(4-piperidin-4-ylphenyl)benzoic acid?
The canonical SMILES for 3-[4-(4-acetylphenyl)triazol-1-yl]-5-(4-piperidin-4-ylphenyl)benzoic acid is CC(=O)c1ccc(-c2cn(-c3cc(C(=O)O)cc(-c4ccc(C5CCNCC5)cc4)c3)nn2)cc1.
What is the InChIKey of 3-[4-(4-acetylphenyl)triazol-1-yl]-5-(4-piperidin-4-ylphenyl)benzoic acid?
The InChIKey is DDQZPJJWASFOQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N4O3/c1-18(33)19-2-8-23(9-3-19)27-17-32(31-30-27)26-15-24(14-25(16-26)28(34)35)21-6-4-20(5-7-21)22-10-12-29-13-11-22/h2-9,14-17,22,29H,10-13H2,1H3,(H,34,35).
What are the key properties of 3-[4-(4-acetylphenyl)triazol-1-yl]-5-(4-piperidin-4-ylphenyl)benzoic acid?
3-[4-(4-acetylphenyl)triazol-1-yl]-5-(4-piperidin-4-ylphenyl)benzoic acid has a molecular weight of 466.54 g/mol, XLogP of 4.97, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-acetylphenyl)triazol-1-yl]-5-(4-piperidin-4-ylphenyl)benzoic acid is sourced from PubChem (CID 135356805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).