5-(4-methylphenyl)-4-(2-propan-2-ylphenyl)-2-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-1,2,4-triazole-3-thione

C30H32F3N5S — CID 2449429

About 5-(4-methylphenyl)-4-(2-propan-2-ylphenyl)-2-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-1,2,4-triazole-3-thione

5-(4-methylphenyl)-4-(2-propan-2-ylphenyl)-2-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-1,2,4-triazole-3-thione (PubChem CID 2449429) has the molecular formula C30H32F3N5S and a molecular weight of 551.68 g/mol. Its IUPAC name is 5-(4-methylphenyl)-4-(2-propan-2-ylphenyl)-2-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-1,2,4-triazole-3-thione.

Molecular Properties

• Compound Name: 5-(4-methylphenyl)-4-(2-propan-2-ylphenyl)-2-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-1,2,4-triazole-3-thione
• PubChem CID: 2449429
• Molecular Formula: C30H32F3N5S
• Molecular Weight: 551.68 g/mol
• Exact Mass: 551.23
• IUPAC Name: 5-(4-methylphenyl)-4-(2-propan-2-ylphenyl)-2-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-1,2,4-triazole-3-thione
• SMILES: Cc1ccc(-c2nn(CN3CCN(c4cccc(C(F)(F)F)c4)CC3)c(=S)n2-c2ccccc2C(C)C)cc1
• InChI: InChI=1S/C30H32F3N5S/c1-21(2)26-9-4-5-10-27(26)38-28(23-13-11-22(3)12-14-23)34-37(29(38)39)20-35-15-17-36(18-16-35)25-8-6-7-24(19-25)30(31,32)33/h4-14,19,21H,15-18,20H2,1-3H3
• InChIKey: HGEPZRIQJOHSCK-UHFFFAOYSA-N
• XLogP: 7.30
• TPSA: 29.23 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.68
LogP ≤ 5	7.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 5-(4-methylphenyl)-4-(2-propan-2-ylphenyl)-2-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-1,2,4-triazole-3-thione (CID 2449429) is 5-(4-methylphenyl)-4-(2-propan-2-ylphenyl)-2-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-1,2,4-triazole-3-thione.

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

The canonical SMILES for 5-(4-methylphenyl)-4-(2-propan-2-ylphenyl)-2-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-1,2,4-triazole-3-thione is Cc1ccc(-c2nn(CN3CCN(c4cccc(C(F)(F)F)c4)CC3)c(=S)n2-c2ccccc2C(C)C)cc1.

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

The InChIKey is HGEPZRIQJOHSCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32F3N5S/c1-21(2)26-9-4-5-10-27(26)38-28(23-13-11-22(3)12-14-23)34-37(29(38)39)20-35-15-17-36(18-16-35)25-8-6-7-24(19-25)30(31,32)33/h4-14,19,21H,15-18,20H2,1-3H3.

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

5-(4-methylphenyl)-4-(2-propan-2-ylphenyl)-2-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-1,2,4-triazole-3-thione has a molecular weight of 551.68 g/mol, XLogP of 7.30, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(4-methylphenyl)-4-(2-propan-2-ylphenyl)-2-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-1,2,4-triazole-3-thione is sourced from PubChem (CID 2449429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).