1-(4-benzylpiperidin-1-yl)-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone

C28H28N4OS — CID 42741766

About 1-(4-benzylpiperidin-1-yl)-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone

1-(4-benzylpiperidin-1-yl)-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone (PubChem CID 42741766) has the molecular formula C28H28N4OS and a molecular weight of 468.63 g/mol. Its IUPAC name is 1-(4-benzylpiperidin-1-yl)-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone.

Molecular Properties

• Compound Name: 1-(4-benzylpiperidin-1-yl)-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
• PubChem CID: 42741766
• Molecular Formula: C28H28N4OS
• Molecular Weight: 468.63 g/mol
• Exact Mass: 468.20
• IUPAC Name: 1-(4-benzylpiperidin-1-yl)-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
• SMILES: O=C(CSc1nnc(-c2ccccc2)n1-c1ccccc1)N1CCC(Cc2ccccc2)CC1
• InChI: InChI=1S/C28H28N4OS/c33-26(31-18-16-23(17-19-31)20-22-10-4-1-5-11-22)21-34-28-30-29-27(24-12-6-2-7-13-24)32(28)25-14-8-3-9-15-25/h1-15,23H,16-21H2
• InChIKey: BWOLATHBURNLJO-UHFFFAOYSA-N
• XLogP: 5.51
• TPSA: 51.02 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	468.63
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-(4-benzylpiperidin-1-yl)-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone?

The IUPAC name of 1-(4-benzylpiperidin-1-yl)-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone (CID 42741766) is 1-(4-benzylpiperidin-1-yl)-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone.

What is the SMILES notation for 1-(4-benzylpiperidin-1-yl)-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone?

The canonical SMILES for 1-(4-benzylpiperidin-1-yl)-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone is O=C(CSc1nnc(-c2ccccc2)n1-c1ccccc1)N1CCC(Cc2ccccc2)CC1.

What is the InChIKey of 1-(4-benzylpiperidin-1-yl)-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone?

The InChIKey is BWOLATHBURNLJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N4OS/c33-26(31-18-16-23(17-19-31)20-22-10-4-1-5-11-22)21-34-28-30-29-27(24-12-6-2-7-13-24)32(28)25-14-8-3-9-15-25/h1-15,23H,16-21H2.

What are the key properties of 1-(4-benzylpiperidin-1-yl)-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone?

1-(4-benzylpiperidin-1-yl)-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone has a molecular weight of 468.63 g/mol, XLogP of 5.51, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-benzylpiperidin-1-yl)-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone is sourced from PubChem (CID 42741766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).