4-[[5-benzyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylpiperidin-1-yl)butan-1-one

C26H32N4OS — CID 42730779

About 4-[[5-benzyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylpiperidin-1-yl)butan-1-one

4-[[5-benzyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylpiperidin-1-yl)butan-1-one (PubChem CID 42730779) has the molecular formula C26H32N4OS and a molecular weight of 448.64 g/mol. Its IUPAC name is 4-[[5-benzyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylpiperidin-1-yl)butan-1-one.

Molecular Properties

• Compound Name: 4-[[5-benzyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylpiperidin-1-yl)butan-1-one
• PubChem CID: 42730779
• Molecular Formula: C26H32N4OS
• Molecular Weight: 448.64 g/mol
• Exact Mass: 448.23
• IUPAC Name: 4-[[5-benzyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylpiperidin-1-yl)butan-1-one
• SMILES: Cc1ccccc1-n1c(Cc2ccccc2)nnc1SCCCC(=O)N1CCC(C)CC1
• InChI: InChI=1S/C26H32N4OS/c1-20-14-16-29(17-15-20)25(31)13-8-18-32-26-28-27-24(19-22-10-4-3-5-11-22)30(26)23-12-7-6-9-21(23)2/h3-7,9-12,20H,8,13-19H2,1-2H3
• InChIKey: AQERQRVAJJQNKM-UHFFFAOYSA-N
• XLogP: 5.30
• TPSA: 51.02 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	448.64
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[5-benzyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylpiperidin-1-yl)butan-1-one?

The IUPAC name of 4-[[5-benzyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylpiperidin-1-yl)butan-1-one (CID 42730779) is 4-[[5-benzyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylpiperidin-1-yl)butan-1-one.

What is the SMILES notation for 4-[[5-benzyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylpiperidin-1-yl)butan-1-one?

The canonical SMILES for 4-[[5-benzyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylpiperidin-1-yl)butan-1-one is Cc1ccccc1-n1c(Cc2ccccc2)nnc1SCCCC(=O)N1CCC(C)CC1.

What is the InChIKey of 4-[[5-benzyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylpiperidin-1-yl)butan-1-one?

The InChIKey is AQERQRVAJJQNKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N4OS/c1-20-14-16-29(17-15-20)25(31)13-8-18-32-26-28-27-24(19-22-10-4-3-5-11-22)30(26)23-12-7-6-9-21(23)2/h3-7,9-12,20H,8,13-19H2,1-2H3.

What are the key properties of 4-[[5-benzyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylpiperidin-1-yl)butan-1-one?

4-[[5-benzyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylpiperidin-1-yl)butan-1-one has a molecular weight of 448.64 g/mol, XLogP of 5.30, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[5-benzyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylpiperidin-1-yl)butan-1-one is sourced from PubChem (CID 42730779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).