5-(2,4-dichlorophenyl)-2-[[methyl-(1-methylpiperidin-4-yl)amino]methyl]-4-(2-propan-2-ylphenyl)-1,2,4-triazole-3-thione

C25H31Cl2N5S — CID 2361152

About 5-(2,4-dichlorophenyl)-2-[[methyl-(1-methylpiperidin-4-yl)amino]methyl]-4-(2-propan-2-ylphenyl)-1,2,4-triazole-3-thione

5-(2,4-dichlorophenyl)-2-[[methyl-(1-methylpiperidin-4-yl)amino]methyl]-4-(2-propan-2-ylphenyl)-1,2,4-triazole-3-thione (PubChem CID 2361152) has the molecular formula C25H31Cl2N5S and a molecular weight of 504.53 g/mol. Its IUPAC name is 5-(2,4-dichlorophenyl)-2-[[methyl-(1-methylpiperidin-4-yl)amino]methyl]-4-(2-propan-2-ylphenyl)-1,2,4-triazole-3-thione.

Molecular Properties

• Compound Name: 5-(2,4-dichlorophenyl)-2-[[methyl-(1-methylpiperidin-4-yl)amino]methyl]-4-(2-propan-2-ylphenyl)-1,2,4-triazole-3-thione
• PubChem CID: 2361152
• Molecular Formula: C25H31Cl2N5S
• Molecular Weight: 504.53 g/mol
• Exact Mass: 503.17
• IUPAC Name: 5-(2,4-dichlorophenyl)-2-[[methyl-(1-methylpiperidin-4-yl)amino]methyl]-4-(2-propan-2-ylphenyl)-1,2,4-triazole-3-thione
• SMILES: CC(C)c1ccccc1-n1c(-c2ccc(Cl)cc2Cl)nn(CN(C)C2CCN(C)CC2)c1=S
• InChI: InChI=1S/C25H31Cl2N5S/c1-17(2)20-7-5-6-8-23(20)32-24(21-10-9-18(26)15-22(21)27)28-31(25(32)33)16-30(4)19-11-13-29(3)14-12-19/h5-10,15,17,19H,11-14,16H2,1-4H3
• InChIKey: ZSCGZIUMWGXQNY-UHFFFAOYSA-N
• XLogP: 6.48
• TPSA: 29.23 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.53
LogP ≤ 5	6.48
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-(2,4-dichlorophenyl)-2-[[methyl-(1-methylpiperidin-4-yl)amino]methyl]-4-(2-propan-2-ylphenyl)-1,2,4-triazole-3-thione?

The IUPAC name of 5-(2,4-dichlorophenyl)-2-[[methyl-(1-methylpiperidin-4-yl)amino]methyl]-4-(2-propan-2-ylphenyl)-1,2,4-triazole-3-thione (CID 2361152) is 5-(2,4-dichlorophenyl)-2-[[methyl-(1-methylpiperidin-4-yl)amino]methyl]-4-(2-propan-2-ylphenyl)-1,2,4-triazole-3-thione.

What is the SMILES notation for 5-(2,4-dichlorophenyl)-2-[[methyl-(1-methylpiperidin-4-yl)amino]methyl]-4-(2-propan-2-ylphenyl)-1,2,4-triazole-3-thione?

The canonical SMILES for 5-(2,4-dichlorophenyl)-2-[[methyl-(1-methylpiperidin-4-yl)amino]methyl]-4-(2-propan-2-ylphenyl)-1,2,4-triazole-3-thione is CC(C)c1ccccc1-n1c(-c2ccc(Cl)cc2Cl)nn(CN(C)C2CCN(C)CC2)c1=S.

What is the InChIKey of 5-(2,4-dichlorophenyl)-2-[[methyl-(1-methylpiperidin-4-yl)amino]methyl]-4-(2-propan-2-ylphenyl)-1,2,4-triazole-3-thione?

The InChIKey is ZSCGZIUMWGXQNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31Cl2N5S/c1-17(2)20-7-5-6-8-23(20)32-24(21-10-9-18(26)15-22(21)27)28-31(25(32)33)16-30(4)19-11-13-29(3)14-12-19/h5-10,15,17,19H,11-14,16H2,1-4H3.

What are the key properties of 5-(2,4-dichlorophenyl)-2-[[methyl-(1-methylpiperidin-4-yl)amino]methyl]-4-(2-propan-2-ylphenyl)-1,2,4-triazole-3-thione?

5-(2,4-dichlorophenyl)-2-[[methyl-(1-methylpiperidin-4-yl)amino]methyl]-4-(2-propan-2-ylphenyl)-1,2,4-triazole-3-thione has a molecular weight of 504.53 g/mol, XLogP of 6.48, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(2,4-dichlorophenyl)-2-[[methyl-(1-methylpiperidin-4-yl)amino]methyl]-4-(2-propan-2-ylphenyl)-1,2,4-triazole-3-thione is sourced from PubChem (CID 2361152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).