1-(4-tert-butylphenyl)-4-[4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]triazol-1-yl]piperidine

C28H34N6O — CID 59472447

About 1-(4-tert-butylphenyl)-4-[4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]triazol-1-yl]piperidine

1-(4-tert-butylphenyl)-4-[4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]triazol-1-yl]piperidine (PubChem CID 59472447) has the molecular formula C28H34N6O and a molecular weight of 470.62 g/mol. Its IUPAC name is 1-(4-tert-butylphenyl)-4-[4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]triazol-1-yl]piperidine.

Molecular Properties

• Compound Name: 1-(4-tert-butylphenyl)-4-[4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]triazol-1-yl]piperidine
• PubChem CID: 59472447
• Molecular Formula: C28H34N6O
• Molecular Weight: 470.62 g/mol
• Exact Mass: 470.28
• IUPAC Name: 1-(4-tert-butylphenyl)-4-[4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]triazol-1-yl]piperidine
• SMILES: COc1cc(-c2cn(C3CCN(c4ccc(C(C)(C)C)cc4)CC3)nn2)ccc1-n1cnc(C)c1
• InChI: InChI=1S/C28H34N6O/c1-20-17-33(19-29-20)26-11-6-21(16-27(26)35-5)25-18-34(31-30-25)24-12-14-32(15-13-24)23-9-7-22(8-10-23)28(2,3)4/h6-11,16-19,24H,12-15H2,1-5H3
• InChIKey: APAADWVPGFOKAT-UHFFFAOYSA-N
• XLogP: 5.59
• TPSA: 61.00 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	470.62
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-(4-tert-butylphenyl)-4-[4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]triazol-1-yl]piperidine?

The IUPAC name of 1-(4-tert-butylphenyl)-4-[4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]triazol-1-yl]piperidine (CID 59472447) is 1-(4-tert-butylphenyl)-4-[4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]triazol-1-yl]piperidine.

What is the SMILES notation for 1-(4-tert-butylphenyl)-4-[4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]triazol-1-yl]piperidine?

The canonical SMILES for 1-(4-tert-butylphenyl)-4-[4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]triazol-1-yl]piperidine is COc1cc(-c2cn(C3CCN(c4ccc(C(C)(C)C)cc4)CC3)nn2)ccc1-n1cnc(C)c1.

What is the InChIKey of 1-(4-tert-butylphenyl)-4-[4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]triazol-1-yl]piperidine?

The InChIKey is APAADWVPGFOKAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N6O/c1-20-17-33(19-29-20)26-11-6-21(16-27(26)35-5)25-18-34(31-30-25)24-12-14-32(15-13-24)23-9-7-22(8-10-23)28(2,3)4/h6-11,16-19,24H,12-15H2,1-5H3.

What are the key properties of 1-(4-tert-butylphenyl)-4-[4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]triazol-1-yl]piperidine?

1-(4-tert-butylphenyl)-4-[4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]triazol-1-yl]piperidine has a molecular weight of 470.62 g/mol, XLogP of 5.59, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-tert-butylphenyl)-4-[4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]triazol-1-yl]piperidine is sourced from PubChem (CID 59472447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).