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

C26H23ClN4O2 — CID 135357363

IUPAC3-[4-(4-chlorophenyl)triazol-1-yl]-5-(4-piperidin-4-ylphenyl)benzoic acid
SMILESO=C(O)c1cc(-c2ccc(C3CCNCC3)cc2)cc(-n2cc(-c3ccc(Cl)cc3)nn2)c1
InChIInChI=1S/C26H23ClN4O2/c27-23-7-5-20(6-8-23)25-16-31(30-29-25)24-14-21(13-22(15-24)26(32)33)18-3-1-17(2-4-18)19-9-11-28-12-10-19/h1-8,13-16,19,28H,9-12H2,(H,32,33)
InChIKeyMWYDACTYSOSUPV-UHFFFAOYSA-N
MW458.95 g/mol
LogP5.42
Rot. Bonds5

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

3-[4-(4-chlorophenyl)triazol-1-yl]-5-(4-piperidin-4-ylphenyl)benzoic acid (PubChem CID 135357363) has the molecular formula C26H23ClN4O2 and a molecular weight of 458.95 g/mol. Its IUPAC name is 3-[4-(4-chlorophenyl)triazol-1-yl]-5-(4-piperidin-4-ylphenyl)benzoic acid.

Molecular Properties

Compound Name3-[4-(4-chlorophenyl)triazol-1-yl]-5-(4-piperidin-4-ylphenyl)benzoic acid
PubChem CID135357363
Molecular FormulaC26H23ClN4O2
Molecular Weight458.95 g/mol
Exact Mass458.15
IUPAC Name3-[4-(4-chlorophenyl)triazol-1-yl]-5-(4-piperidin-4-ylphenyl)benzoic acid
SMILESO=C(O)c1cc(-c2ccc(C3CCNCC3)cc2)cc(-n2cc(-c3ccc(Cl)cc3)nn2)c1
InChIInChI=1S/C26H23ClN4O2/c27-23-7-5-20(6-8-23)25-16-31(30-29-25)24-14-21(13-22(15-24)26(32)33)18-3-1-17(2-4-18)19-9-11-28-12-10-19/h1-8,13-16,19,28H,9-12H2,(H,32,33)
InChIKeyMWYDACTYSOSUPV-UHFFFAOYSA-N
XLogP5.42
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.95
LogP ≤ 55.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-chlorophenyl)triazol-1-yl]-5-(4-piperidin-4-ylphenyl)benzoic acid?
The IUPAC name of 3-[4-(4-chlorophenyl)triazol-1-yl]-5-(4-piperidin-4-ylphenyl)benzoic acid (CID 135357363) is 3-[4-(4-chlorophenyl)triazol-1-yl]-5-(4-piperidin-4-ylphenyl)benzoic acid.
What is the SMILES notation for 3-[4-(4-chlorophenyl)triazol-1-yl]-5-(4-piperidin-4-ylphenyl)benzoic acid?
The canonical SMILES for 3-[4-(4-chlorophenyl)triazol-1-yl]-5-(4-piperidin-4-ylphenyl)benzoic acid is O=C(O)c1cc(-c2ccc(C3CCNCC3)cc2)cc(-n2cc(-c3ccc(Cl)cc3)nn2)c1.
What is the InChIKey of 3-[4-(4-chlorophenyl)triazol-1-yl]-5-(4-piperidin-4-ylphenyl)benzoic acid?
The InChIKey is MWYDACTYSOSUPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23ClN4O2/c27-23-7-5-20(6-8-23)25-16-31(30-29-25)24-14-21(13-22(15-24)26(32)33)18-3-1-17(2-4-18)19-9-11-28-12-10-19/h1-8,13-16,19,28H,9-12H2,(H,32,33).
What are the key properties of 3-[4-(4-chlorophenyl)triazol-1-yl]-5-(4-piperidin-4-ylphenyl)benzoic acid?
3-[4-(4-chlorophenyl)triazol-1-yl]-5-(4-piperidin-4-ylphenyl)benzoic acid has a molecular weight of 458.95 g/mol, XLogP of 5.42, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-chlorophenyl)triazol-1-yl]-5-(4-piperidin-4-ylphenyl)benzoic acid is sourced from PubChem (CID 135357363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).