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

C25H25ClN6S — CID 26937735

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

2-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazole-3-thione (PubChem CID 26937735) has the molecular formula C25H25ClN6S and a molecular weight of 477.04 g/mol. Its IUPAC name is 2-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazole-3-thione.

Molecular Properties

• Compound Name: 2-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazole-3-thione
• PubChem CID: 26937735
• Molecular Formula: C25H25ClN6S
• Molecular Weight: 477.04 g/mol
• Exact Mass: 476.15
• IUPAC Name: 2-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazole-3-thione
• SMILES: Cc1ccccc1-n1c(-c2cccnc2)nn(CN2CCN(c3ccccc3Cl)CC2)c1=S
• InChI: InChI=1S/C25H25ClN6S/c1-19-7-2-4-10-22(19)32-24(20-8-6-12-27-17-20)28-31(25(32)33)18-29-13-15-30(16-14-29)23-11-5-3-9-21(23)26/h2-12,17H,13-16,18H2,1H3
• InChIKey: XRXONKVJSZLIGM-UHFFFAOYSA-N
• XLogP: 5.21
• TPSA: 42.12 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	477.04
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazole-3-thione (CID 26937735) is 2-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazole-3-thione.

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

The canonical SMILES for 2-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazole-3-thione is Cc1ccccc1-n1c(-c2cccnc2)nn(CN2CCN(c3ccccc3Cl)CC2)c1=S.

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

The InChIKey is XRXONKVJSZLIGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClN6S/c1-19-7-2-4-10-22(19)32-24(20-8-6-12-27-17-20)28-31(25(32)33)18-29-13-15-30(16-14-29)23-11-5-3-9-21(23)26/h2-12,17H,13-16,18H2,1H3.

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

2-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazole-3-thione has a molecular weight of 477.04 g/mol, XLogP of 5.21, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazole-3-thione is sourced from PubChem (CID 26937735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).