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

C27H26N4O2 — CID 135356965

IUPAC3-[4-(4-methylphenyl)triazol-1-yl]-5-(4-piperidin-4-ylphenyl)benzoic acid
SMILESCc1ccc(-c2cn(-c3cc(C(=O)O)cc(-c4ccc(C5CCNCC5)cc4)c3)nn2)cc1
InChIInChI=1S/C27H26N4O2/c1-18-2-4-22(5-3-18)26-17-31(30-29-26)25-15-23(14-24(16-25)27(32)33)20-8-6-19(7-9-20)21-10-12-28-13-11-21/h2-9,14-17,21,28H,10-13H2,1H3,(H,32,33)
InChIKeyUYMNTEOUTDMYKD-UHFFFAOYSA-N
MW438.53 g/mol
LogP5.07
Rot. Bonds5

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

3-[4-(4-methylphenyl)triazol-1-yl]-5-(4-piperidin-4-ylphenyl)benzoic acid (PubChem CID 135356965) has the molecular formula C27H26N4O2 and a molecular weight of 438.53 g/mol. Its IUPAC name is 3-[4-(4-methylphenyl)triazol-1-yl]-5-(4-piperidin-4-ylphenyl)benzoic acid.

Molecular Properties

Compound Name3-[4-(4-methylphenyl)triazol-1-yl]-5-(4-piperidin-4-ylphenyl)benzoic acid
PubChem CID135356965
Molecular FormulaC27H26N4O2
Molecular Weight438.53 g/mol
Exact Mass438.21
IUPAC Name3-[4-(4-methylphenyl)triazol-1-yl]-5-(4-piperidin-4-ylphenyl)benzoic acid
SMILESCc1ccc(-c2cn(-c3cc(C(=O)O)cc(-c4ccc(C5CCNCC5)cc4)c3)nn2)cc1
InChIInChI=1S/C27H26N4O2/c1-18-2-4-22(5-3-18)26-17-31(30-29-26)25-15-23(14-24(16-25)27(32)33)20-8-6-19(7-9-20)21-10-12-28-13-11-21/h2-9,14-17,21,28H,10-13H2,1H3,(H,32,33)
InChIKeyUYMNTEOUTDMYKD-UHFFFAOYSA-N
XLogP5.07
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.53
LogP ≤ 55.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-methylphenyl)triazol-1-yl]-5-(4-piperidin-4-ylphenyl)benzoic acid?
The IUPAC name of 3-[4-(4-methylphenyl)triazol-1-yl]-5-(4-piperidin-4-ylphenyl)benzoic acid (CID 135356965) is 3-[4-(4-methylphenyl)triazol-1-yl]-5-(4-piperidin-4-ylphenyl)benzoic acid.
What is the SMILES notation for 3-[4-(4-methylphenyl)triazol-1-yl]-5-(4-piperidin-4-ylphenyl)benzoic acid?
The canonical SMILES for 3-[4-(4-methylphenyl)triazol-1-yl]-5-(4-piperidin-4-ylphenyl)benzoic acid is Cc1ccc(-c2cn(-c3cc(C(=O)O)cc(-c4ccc(C5CCNCC5)cc4)c3)nn2)cc1.
What is the InChIKey of 3-[4-(4-methylphenyl)triazol-1-yl]-5-(4-piperidin-4-ylphenyl)benzoic acid?
The InChIKey is UYMNTEOUTDMYKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N4O2/c1-18-2-4-22(5-3-18)26-17-31(30-29-26)25-15-23(14-24(16-25)27(32)33)20-8-6-19(7-9-20)21-10-12-28-13-11-21/h2-9,14-17,21,28H,10-13H2,1H3,(H,32,33).
What are the key properties of 3-[4-(4-methylphenyl)triazol-1-yl]-5-(4-piperidin-4-ylphenyl)benzoic acid?
3-[4-(4-methylphenyl)triazol-1-yl]-5-(4-piperidin-4-ylphenyl)benzoic acid has a molecular weight of 438.53 g/mol, XLogP of 5.07, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-methylphenyl)triazol-1-yl]-5-(4-piperidin-4-ylphenyl)benzoic acid is sourced from PubChem (CID 135356965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).