4-methyl-5-(2-methylphenyl)-2-[[methyl-[(1-phenylpyrazol-4-yl)methyl]amino]methyl]-1,2,4-triazole-3-thione

C22H24N6S — CID 9322211

About 4-methyl-5-(2-methylphenyl)-2-[[methyl-[(1-phenylpyrazol-4-yl)methyl]amino]methyl]-1,2,4-triazole-3-thione

4-methyl-5-(2-methylphenyl)-2-[[methyl-[(1-phenylpyrazol-4-yl)methyl]amino]methyl]-1,2,4-triazole-3-thione (PubChem CID 9322211) has the molecular formula C22H24N6S and a molecular weight of 404.54 g/mol. Its IUPAC name is 4-methyl-5-(2-methylphenyl)-2-[[methyl-[(1-phenylpyrazol-4-yl)methyl]amino]methyl]-1,2,4-triazole-3-thione.

Molecular Properties

• Compound Name: 4-methyl-5-(2-methylphenyl)-2-[[methyl-[(1-phenylpyrazol-4-yl)methyl]amino]methyl]-1,2,4-triazole-3-thione
• PubChem CID: 9322211
• Molecular Formula: C22H24N6S
• Molecular Weight: 404.54 g/mol
• Exact Mass: 404.18
• IUPAC Name: 4-methyl-5-(2-methylphenyl)-2-[[methyl-[(1-phenylpyrazol-4-yl)methyl]amino]methyl]-1,2,4-triazole-3-thione
• SMILES: Cc1ccccc1-c1nn(CN(C)Cc2cnn(-c3ccccc3)c2)c(=S)n1C
• InChI: InChI=1S/C22H24N6S/c1-17-9-7-8-12-20(17)21-24-28(22(29)26(21)3)16-25(2)14-18-13-23-27(15-18)19-10-5-4-6-11-19/h4-13,15H,14,16H2,1-3H3
• InChIKey: AENVABQTOZPQJW-UHFFFAOYSA-N
• XLogP: 4.20
• TPSA: 43.81 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	404.54
LogP ≤ 5	4.20
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 4-methyl-5-(2-methylphenyl)-2-[[methyl-[(1-phenylpyrazol-4-yl)methyl]amino]methyl]-1,2,4-triazole-3-thione?

The IUPAC name of 4-methyl-5-(2-methylphenyl)-2-[[methyl-[(1-phenylpyrazol-4-yl)methyl]amino]methyl]-1,2,4-triazole-3-thione (CID 9322211) is 4-methyl-5-(2-methylphenyl)-2-[[methyl-[(1-phenylpyrazol-4-yl)methyl]amino]methyl]-1,2,4-triazole-3-thione.

What is the SMILES notation for 4-methyl-5-(2-methylphenyl)-2-[[methyl-[(1-phenylpyrazol-4-yl)methyl]amino]methyl]-1,2,4-triazole-3-thione?

The canonical SMILES for 4-methyl-5-(2-methylphenyl)-2-[[methyl-[(1-phenylpyrazol-4-yl)methyl]amino]methyl]-1,2,4-triazole-3-thione is Cc1ccccc1-c1nn(CN(C)Cc2cnn(-c3ccccc3)c2)c(=S)n1C.

What is the InChIKey of 4-methyl-5-(2-methylphenyl)-2-[[methyl-[(1-phenylpyrazol-4-yl)methyl]amino]methyl]-1,2,4-triazole-3-thione?

The InChIKey is AENVABQTOZPQJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N6S/c1-17-9-7-8-12-20(17)21-24-28(22(29)26(21)3)16-25(2)14-18-13-23-27(15-18)19-10-5-4-6-11-19/h4-13,15H,14,16H2,1-3H3.

What are the key properties of 4-methyl-5-(2-methylphenyl)-2-[[methyl-[(1-phenylpyrazol-4-yl)methyl]amino]methyl]-1,2,4-triazole-3-thione?

4-methyl-5-(2-methylphenyl)-2-[[methyl-[(1-phenylpyrazol-4-yl)methyl]amino]methyl]-1,2,4-triazole-3-thione has a molecular weight of 404.54 g/mol, XLogP of 4.20, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-methyl-5-(2-methylphenyl)-2-[[methyl-[(1-phenylpyrazol-4-yl)methyl]amino]methyl]-1,2,4-triazole-3-thione is sourced from PubChem (CID 9322211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).