2-[[2-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-4-phenyl-5-pyridin-3-yl-1,2,4-triazole-3-thione

C26H24N6S2 — CID 24505413

About 2-[[2-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-4-phenyl-5-pyridin-3-yl-1,2,4-triazole-3-thione

2-[[2-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-4-phenyl-5-pyridin-3-yl-1,2,4-triazole-3-thione (PubChem CID 24505413) has the molecular formula C26H24N6S2 and a molecular weight of 484.65 g/mol. Its IUPAC name is 2-[[2-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-4-phenyl-5-pyridin-3-yl-1,2,4-triazole-3-thione.

Molecular Properties

• Compound Name: 2-[[2-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-4-phenyl-5-pyridin-3-yl-1,2,4-triazole-3-thione
• PubChem CID: 24505413
• Molecular Formula: C26H24N6S2
• Molecular Weight: 484.65 g/mol
• Exact Mass: 484.15
• IUPAC Name: 2-[[2-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-4-phenyl-5-pyridin-3-yl-1,2,4-triazole-3-thione
• SMILES: S=c1n(CN2CCCCC2c2nc3ccccc3s2)nc(-c2cccnc2)n1-c1ccccc1
• InChI: InChI=1S/C26H24N6S2/c33-26-31(29-24(19-9-8-15-27-17-19)32(26)20-10-2-1-3-11-20)18-30-16-7-6-13-22(30)25-28-21-12-4-5-14-23(21)34-25/h1-5,8-12,14-15,17,22H,6-7,13,16,18H2
• InChIKey: MJTVCKBLKMVZEO-UHFFFAOYSA-N
• XLogP: 6.26
• TPSA: 51.77 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	484.65
LogP ≤ 5	6.26
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 2-[[2-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-4-phenyl-5-pyridin-3-yl-1,2,4-triazole-3-thione?

The IUPAC name of 2-[[2-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-4-phenyl-5-pyridin-3-yl-1,2,4-triazole-3-thione (CID 24505413) is 2-[[2-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-4-phenyl-5-pyridin-3-yl-1,2,4-triazole-3-thione.

What is the SMILES notation for 2-[[2-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-4-phenyl-5-pyridin-3-yl-1,2,4-triazole-3-thione?

The canonical SMILES for 2-[[2-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-4-phenyl-5-pyridin-3-yl-1,2,4-triazole-3-thione is S=c1n(CN2CCCCC2c2nc3ccccc3s2)nc(-c2cccnc2)n1-c1ccccc1.

What is the InChIKey of 2-[[2-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-4-phenyl-5-pyridin-3-yl-1,2,4-triazole-3-thione?

The InChIKey is MJTVCKBLKMVZEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N6S2/c33-26-31(29-24(19-9-8-15-27-17-19)32(26)20-10-2-1-3-11-20)18-30-16-7-6-13-22(30)25-28-21-12-4-5-14-23(21)34-25/h1-5,8-12,14-15,17,22H,6-7,13,16,18H2.

What are the key properties of 2-[[2-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-4-phenyl-5-pyridin-3-yl-1,2,4-triazole-3-thione?

2-[[2-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-4-phenyl-5-pyridin-3-yl-1,2,4-triazole-3-thione has a molecular weight of 484.65 g/mol, XLogP of 6.26, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-4-phenyl-5-pyridin-3-yl-1,2,4-triazole-3-thione is sourced from PubChem (CID 24505413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).