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

C26H32N4OS — CID 5224087

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

4-[[4-(2-methylphenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylpiperidin-1-yl)butan-1-one (PubChem CID 5224087) has the molecular formula C26H32N4OS and a molecular weight of 448.64 g/mol. Its IUPAC name is 4-[[4-(2-methylphenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylpiperidin-1-yl)butan-1-one.

Molecular Properties

• Compound Name: 4-[[4-(2-methylphenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylpiperidin-1-yl)butan-1-one
• PubChem CID: 5224087
• Molecular Formula: C26H32N4OS
• Molecular Weight: 448.64 g/mol
• Exact Mass: 448.23
• IUPAC Name: 4-[[4-(2-methylphenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylpiperidin-1-yl)butan-1-one
• SMILES: Cc1ccc(-c2nnc(SCCCC(=O)N3CCC(C)CC3)n2-c2ccccc2C)cc1
• InChI: InChI=1S/C26H32N4OS/c1-19-10-12-22(13-11-19)25-27-28-26(30(25)23-8-5-4-7-21(23)3)32-18-6-9-24(31)29-16-14-20(2)15-17-29/h4-5,7-8,10-13,20H,6,9,14-18H2,1-3H3
• InChIKey: MXINFFALMLNBSX-UHFFFAOYSA-N
• XLogP: 5.68
• TPSA: 51.02 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	448.64
LogP ≤ 5	5.68
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-[[4-(2-methylphenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylpiperidin-1-yl)butan-1-one?

The IUPAC name of 4-[[4-(2-methylphenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylpiperidin-1-yl)butan-1-one (CID 5224087) is 4-[[4-(2-methylphenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylpiperidin-1-yl)butan-1-one.

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

The canonical SMILES for 4-[[4-(2-methylphenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylpiperidin-1-yl)butan-1-one is Cc1ccc(-c2nnc(SCCCC(=O)N3CCC(C)CC3)n2-c2ccccc2C)cc1.

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

The InChIKey is MXINFFALMLNBSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N4OS/c1-19-10-12-22(13-11-19)25-27-28-26(30(25)23-8-5-4-7-21(23)3)32-18-6-9-24(31)29-16-14-20(2)15-17-29/h4-5,7-8,10-13,20H,6,9,14-18H2,1-3H3.

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

4-[[4-(2-methylphenyl)-5-(4-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 5.68, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-(2-methylphenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylpiperidin-1-yl)butan-1-one is sourced from PubChem (CID 5224087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).