4-(4-methylphenyl)-5-pyridin-4-yl-2-[[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl]-1,2,4-triazole-3-thione

C25H27N7S — CID 30732419

About 4-(4-methylphenyl)-5-pyridin-4-yl-2-[[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl]-1,2,4-triazole-3-thione

4-(4-methylphenyl)-5-pyridin-4-yl-2-[[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl]-1,2,4-triazole-3-thione (PubChem CID 30732419) has the molecular formula C25H27N7S and a molecular weight of 457.61 g/mol. Its IUPAC name is 4-(4-methylphenyl)-5-pyridin-4-yl-2-[[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl]-1,2,4-triazole-3-thione.

Molecular Properties

• Compound Name: 4-(4-methylphenyl)-5-pyridin-4-yl-2-[[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl]-1,2,4-triazole-3-thione
• PubChem CID: 30732419
• Molecular Formula: C25H27N7S
• Molecular Weight: 457.61 g/mol
• Exact Mass: 457.20
• IUPAC Name: 4-(4-methylphenyl)-5-pyridin-4-yl-2-[[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl]-1,2,4-triazole-3-thione
• SMILES: Cc1ccc(-n2c(-c3ccncc3)nn(CN3CCN(Cc4ccccn4)CC3)c2=S)cc1
• InChI: InChI=1S/C25H27N7S/c1-20-5-7-23(8-6-20)32-24(21-9-12-26-13-10-21)28-31(25(32)33)19-30-16-14-29(15-17-30)18-22-4-2-3-11-27-22/h2-13H,14-19H2,1H3
• InChIKey: UPGWOCKDCRXQMZ-UHFFFAOYSA-N
• XLogP: 3.94
• TPSA: 55.01 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	457.61
LogP ≤ 5	3.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(4-methylphenyl)-5-pyridin-4-yl-2-[[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl]-1,2,4-triazole-3-thione?

The IUPAC name of 4-(4-methylphenyl)-5-pyridin-4-yl-2-[[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl]-1,2,4-triazole-3-thione (CID 30732419) is 4-(4-methylphenyl)-5-pyridin-4-yl-2-[[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl]-1,2,4-triazole-3-thione.

What is the SMILES notation for 4-(4-methylphenyl)-5-pyridin-4-yl-2-[[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl]-1,2,4-triazole-3-thione?

The canonical SMILES for 4-(4-methylphenyl)-5-pyridin-4-yl-2-[[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl]-1,2,4-triazole-3-thione is Cc1ccc(-n2c(-c3ccncc3)nn(CN3CCN(Cc4ccccn4)CC3)c2=S)cc1.

What is the InChIKey of 4-(4-methylphenyl)-5-pyridin-4-yl-2-[[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl]-1,2,4-triazole-3-thione?

The InChIKey is UPGWOCKDCRXQMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N7S/c1-20-5-7-23(8-6-20)32-24(21-9-12-26-13-10-21)28-31(25(32)33)19-30-16-14-29(15-17-30)18-22-4-2-3-11-27-22/h2-13H,14-19H2,1H3.

What are the key properties of 4-(4-methylphenyl)-5-pyridin-4-yl-2-[[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl]-1,2,4-triazole-3-thione?

4-(4-methylphenyl)-5-pyridin-4-yl-2-[[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl]-1,2,4-triazole-3-thione has a molecular weight of 457.61 g/mol, XLogP of 3.94, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4-methylphenyl)-5-pyridin-4-yl-2-[[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl]-1,2,4-triazole-3-thione is sourced from PubChem (CID 30732419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).