5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-phenyl-2-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-1,2,4-triazole-3-thione

C28H25F3N6S3 — CID 3584992

About 5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-phenyl-2-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-1,2,4-triazole-3-thione

5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-phenyl-2-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-1,2,4-triazole-3-thione (PubChem CID 3584992) has the molecular formula C28H25F3N6S3 and a molecular weight of 598.75 g/mol. Its IUPAC name is 5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-phenyl-2-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-1,2,4-triazole-3-thione.

Molecular Properties

• Compound Name: 5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-phenyl-2-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-1,2,4-triazole-3-thione
• PubChem CID: 3584992
• Molecular Formula: C28H25F3N6S3
• Molecular Weight: 598.75 g/mol
• Exact Mass: 598.13
• IUPAC Name: 5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-phenyl-2-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-1,2,4-triazole-3-thione
• SMILES: FC(F)(F)c1cccc(N2CCN(Cn3nc(CSc4nc5ccccc5s4)n(-c4ccccc4)c3=S)CC2)c1
• InChI: InChI=1S/C28H25F3N6S3/c29-28(30,31)20-7-6-10-22(17-20)35-15-13-34(14-16-35)19-36-27(38)37(21-8-2-1-3-9-21)25(33-36)18-39-26-32-23-11-4-5-12-24(23)40-26/h1-12,17H,13-16,18-19H2
• InChIKey: XXMQYSAQVYVRIP-UHFFFAOYSA-N
• XLogP: 7.10
• TPSA: 42.12 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.75
LogP ≤ 5	7.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-phenyl-2-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-1,2,4-triazole-3-thione?

The IUPAC name of 5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-phenyl-2-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-1,2,4-triazole-3-thione (CID 3584992) is 5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-phenyl-2-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-1,2,4-triazole-3-thione.

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

The canonical SMILES for 5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-phenyl-2-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-1,2,4-triazole-3-thione is FC(F)(F)c1cccc(N2CCN(Cn3nc(CSc4nc5ccccc5s4)n(-c4ccccc4)c3=S)CC2)c1.

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

The InChIKey is XXMQYSAQVYVRIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25F3N6S3/c29-28(30,31)20-7-6-10-22(17-20)35-15-13-34(14-16-35)19-36-27(38)37(21-8-2-1-3-9-21)25(33-36)18-39-26-32-23-11-4-5-12-24(23)40-26/h1-12,17H,13-16,18-19H2.

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

5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-phenyl-2-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-1,2,4-triazole-3-thione has a molecular weight of 598.75 g/mol, XLogP of 7.10, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-phenyl-2-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-1,2,4-triazole-3-thione is sourced from PubChem (CID 3584992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).