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

C26H35N5OS — CID 2363514

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

5-(4-methoxyphenyl)-2-[[methyl-(1-methylpiperidin-4-yl)amino]methyl]-4-(2-propan-2-ylphenyl)-1,2,4-triazole-3-thione (PubChem CID 2363514) has the molecular formula C26H35N5OS and a molecular weight of 465.67 g/mol. Its IUPAC name is 5-(4-methoxyphenyl)-2-[[methyl-(1-methylpiperidin-4-yl)amino]methyl]-4-(2-propan-2-ylphenyl)-1,2,4-triazole-3-thione.

Molecular Properties

• Compound Name: 5-(4-methoxyphenyl)-2-[[methyl-(1-methylpiperidin-4-yl)amino]methyl]-4-(2-propan-2-ylphenyl)-1,2,4-triazole-3-thione
• PubChem CID: 2363514
• Molecular Formula: C26H35N5OS
• Molecular Weight: 465.67 g/mol
• Exact Mass: 465.26
• IUPAC Name: 5-(4-methoxyphenyl)-2-[[methyl-(1-methylpiperidin-4-yl)amino]methyl]-4-(2-propan-2-ylphenyl)-1,2,4-triazole-3-thione
• SMILES: COc1ccc(-c2nn(CN(C)C3CCN(C)CC3)c(=S)n2-c2ccccc2C(C)C)cc1
• InChI: InChI=1S/C26H35N5OS/c1-19(2)23-8-6-7-9-24(23)31-25(20-10-12-22(32-5)13-11-20)27-30(26(31)33)18-29(4)21-14-16-28(3)17-15-21/h6-13,19,21H,14-18H2,1-5H3
• InChIKey: DLVDJTRFWHJDER-UHFFFAOYSA-N
• XLogP: 5.19
• TPSA: 38.46 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	465.67
LogP ≤ 5	5.19
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 5-(4-methoxyphenyl)-2-[[methyl-(1-methylpiperidin-4-yl)amino]methyl]-4-(2-propan-2-ylphenyl)-1,2,4-triazole-3-thione?

The IUPAC name of 5-(4-methoxyphenyl)-2-[[methyl-(1-methylpiperidin-4-yl)amino]methyl]-4-(2-propan-2-ylphenyl)-1,2,4-triazole-3-thione (CID 2363514) is 5-(4-methoxyphenyl)-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-(4-methoxyphenyl)-2-[[methyl-(1-methylpiperidin-4-yl)amino]methyl]-4-(2-propan-2-ylphenyl)-1,2,4-triazole-3-thione?

The canonical SMILES for 5-(4-methoxyphenyl)-2-[[methyl-(1-methylpiperidin-4-yl)amino]methyl]-4-(2-propan-2-ylphenyl)-1,2,4-triazole-3-thione is COc1ccc(-c2nn(CN(C)C3CCN(C)CC3)c(=S)n2-c2ccccc2C(C)C)cc1.

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

The InChIKey is DLVDJTRFWHJDER-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N5OS/c1-19(2)23-8-6-7-9-24(23)31-25(20-10-12-22(32-5)13-11-20)27-30(26(31)33)18-29(4)21-14-16-28(3)17-15-21/h6-13,19,21H,14-18H2,1-5H3.

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

5-(4-methoxyphenyl)-2-[[methyl-(1-methylpiperidin-4-yl)amino]methyl]-4-(2-propan-2-ylphenyl)-1,2,4-triazole-3-thione has a molecular weight of 465.67 g/mol, XLogP of 5.19, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(4-methoxyphenyl)-2-[[methyl-(1-methylpiperidin-4-yl)amino]methyl]-4-(2-propan-2-ylphenyl)-1,2,4-triazole-3-thione is sourced from PubChem (CID 2363514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).