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

C30H32N4O2 — CID 135356798

IUPAC3-[4-(4-tert-butylphenyl)triazol-1-yl]-5-(4-piperidin-4-ylphenyl)benzoic acid
SMILESCC(C)(C)c1ccc(-c2cn(-c3cc(C(=O)O)cc(-c4ccc(C5CCNCC5)cc4)c3)nn2)cc1
InChIInChI=1S/C30H32N4O2/c1-30(2,3)26-10-8-23(9-11-26)28-19-34(33-32-28)27-17-24(16-25(18-27)29(35)36)21-6-4-20(5-7-21)22-12-14-31-15-13-22/h4-11,16-19,22,31H,12-15H2,1-3H3,(H,35,36)
InChIKeyRRNGYBIHFROIBV-UHFFFAOYSA-N
MW480.61 g/mol
LogP6.06
Rot. Bonds5

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

3-[4-(4-tert-butylphenyl)triazol-1-yl]-5-(4-piperidin-4-ylphenyl)benzoic acid (PubChem CID 135356798) has the molecular formula C30H32N4O2 and a molecular weight of 480.61 g/mol. Its IUPAC name is 3-[4-(4-tert-butylphenyl)triazol-1-yl]-5-(4-piperidin-4-ylphenyl)benzoic acid.

Molecular Properties

Compound Name3-[4-(4-tert-butylphenyl)triazol-1-yl]-5-(4-piperidin-4-ylphenyl)benzoic acid
PubChem CID135356798
Molecular FormulaC30H32N4O2
Molecular Weight480.61 g/mol
Exact Mass480.25
IUPAC Name3-[4-(4-tert-butylphenyl)triazol-1-yl]-5-(4-piperidin-4-ylphenyl)benzoic acid
SMILESCC(C)(C)c1ccc(-c2cn(-c3cc(C(=O)O)cc(-c4ccc(C5CCNCC5)cc4)c3)nn2)cc1
InChIInChI=1S/C30H32N4O2/c1-30(2,3)26-10-8-23(9-11-26)28-19-34(33-32-28)27-17-24(16-25(18-27)29(35)36)21-6-4-20(5-7-21)22-12-14-31-15-13-22/h4-11,16-19,22,31H,12-15H2,1-3H3,(H,35,36)
InChIKeyRRNGYBIHFROIBV-UHFFFAOYSA-N
XLogP6.06
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.61
LogP ≤ 56.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-tert-butylphenyl)triazol-1-yl]-5-(4-piperidin-4-ylphenyl)benzoic acid?
The IUPAC name of 3-[4-(4-tert-butylphenyl)triazol-1-yl]-5-(4-piperidin-4-ylphenyl)benzoic acid (CID 135356798) is 3-[4-(4-tert-butylphenyl)triazol-1-yl]-5-(4-piperidin-4-ylphenyl)benzoic acid.
What is the SMILES notation for 3-[4-(4-tert-butylphenyl)triazol-1-yl]-5-(4-piperidin-4-ylphenyl)benzoic acid?
The canonical SMILES for 3-[4-(4-tert-butylphenyl)triazol-1-yl]-5-(4-piperidin-4-ylphenyl)benzoic acid is CC(C)(C)c1ccc(-c2cn(-c3cc(C(=O)O)cc(-c4ccc(C5CCNCC5)cc4)c3)nn2)cc1.
What is the InChIKey of 3-[4-(4-tert-butylphenyl)triazol-1-yl]-5-(4-piperidin-4-ylphenyl)benzoic acid?
The InChIKey is RRNGYBIHFROIBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N4O2/c1-30(2,3)26-10-8-23(9-11-26)28-19-34(33-32-28)27-17-24(16-25(18-27)29(35)36)21-6-4-20(5-7-21)22-12-14-31-15-13-22/h4-11,16-19,22,31H,12-15H2,1-3H3,(H,35,36).
What are the key properties of 3-[4-(4-tert-butylphenyl)triazol-1-yl]-5-(4-piperidin-4-ylphenyl)benzoic acid?
3-[4-(4-tert-butylphenyl)triazol-1-yl]-5-(4-piperidin-4-ylphenyl)benzoic acid has a molecular weight of 480.61 g/mol, XLogP of 6.06, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-tert-butylphenyl)triazol-1-yl]-5-(4-piperidin-4-ylphenyl)benzoic acid is sourced from PubChem (CID 135356798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).