4-benzyl-2-[[[3,5-dimethyl-1-(2-methylphenyl)pyrazol-4-yl]methyl-methylamino]methyl]-5-methyl-1,2,4-triazole-3-thione

C25H30N6S — CID 52767409

About 4-benzyl-2-[[[3,5-dimethyl-1-(2-methylphenyl)pyrazol-4-yl]methyl-methylamino]methyl]-5-methyl-1,2,4-triazole-3-thione

4-benzyl-2-[[[3,5-dimethyl-1-(2-methylphenyl)pyrazol-4-yl]methyl-methylamino]methyl]-5-methyl-1,2,4-triazole-3-thione (PubChem CID 52767409) has the molecular formula C25H30N6S and a molecular weight of 446.62 g/mol. Its IUPAC name is 4-benzyl-2-[[[3,5-dimethyl-1-(2-methylphenyl)pyrazol-4-yl]methyl-methylamino]methyl]-5-methyl-1,2,4-triazole-3-thione.

Molecular Properties

• Compound Name: 4-benzyl-2-[[[3,5-dimethyl-1-(2-methylphenyl)pyrazol-4-yl]methyl-methylamino]methyl]-5-methyl-1,2,4-triazole-3-thione
• PubChem CID: 52767409
• Molecular Formula: C25H30N6S
• Molecular Weight: 446.62 g/mol
• Exact Mass: 446.23
• IUPAC Name: 4-benzyl-2-[[[3,5-dimethyl-1-(2-methylphenyl)pyrazol-4-yl]methyl-methylamino]methyl]-5-methyl-1,2,4-triazole-3-thione
• SMILES: Cc1ccccc1-n1nc(C)c(CN(C)Cn2nc(C)n(Cc3ccccc3)c2=S)c1C
• InChI: InChI=1S/C25H30N6S/c1-18-11-9-10-14-24(18)31-20(3)23(19(2)26-31)16-28(5)17-30-25(32)29(21(4)27-30)15-22-12-7-6-8-13-22/h6-14H,15-17H2,1-5H3
• InChIKey: RBCZDSBFCVXFLZ-UHFFFAOYSA-N
• XLogP: 4.97
• TPSA: 43.81 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	446.62
LogP ≤ 5	4.97
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-benzyl-2-[[[3,5-dimethyl-1-(2-methylphenyl)pyrazol-4-yl]methyl-methylamino]methyl]-5-methyl-1,2,4-triazole-3-thione?

The IUPAC name of 4-benzyl-2-[[[3,5-dimethyl-1-(2-methylphenyl)pyrazol-4-yl]methyl-methylamino]methyl]-5-methyl-1,2,4-triazole-3-thione (CID 52767409) is 4-benzyl-2-[[[3,5-dimethyl-1-(2-methylphenyl)pyrazol-4-yl]methyl-methylamino]methyl]-5-methyl-1,2,4-triazole-3-thione.

What is the SMILES notation for 4-benzyl-2-[[[3,5-dimethyl-1-(2-methylphenyl)pyrazol-4-yl]methyl-methylamino]methyl]-5-methyl-1,2,4-triazole-3-thione?

The canonical SMILES for 4-benzyl-2-[[[3,5-dimethyl-1-(2-methylphenyl)pyrazol-4-yl]methyl-methylamino]methyl]-5-methyl-1,2,4-triazole-3-thione is Cc1ccccc1-n1nc(C)c(CN(C)Cn2nc(C)n(Cc3ccccc3)c2=S)c1C.

What is the InChIKey of 4-benzyl-2-[[[3,5-dimethyl-1-(2-methylphenyl)pyrazol-4-yl]methyl-methylamino]methyl]-5-methyl-1,2,4-triazole-3-thione?

The InChIKey is RBCZDSBFCVXFLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N6S/c1-18-11-9-10-14-24(18)31-20(3)23(19(2)26-31)16-28(5)17-30-25(32)29(21(4)27-30)15-22-12-7-6-8-13-22/h6-14H,15-17H2,1-5H3.

What are the key properties of 4-benzyl-2-[[[3,5-dimethyl-1-(2-methylphenyl)pyrazol-4-yl]methyl-methylamino]methyl]-5-methyl-1,2,4-triazole-3-thione?

4-benzyl-2-[[[3,5-dimethyl-1-(2-methylphenyl)pyrazol-4-yl]methyl-methylamino]methyl]-5-methyl-1,2,4-triazole-3-thione has a molecular weight of 446.62 g/mol, XLogP of 4.97, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-benzyl-2-[[[3,5-dimethyl-1-(2-methylphenyl)pyrazol-4-yl]methyl-methylamino]methyl]-5-methyl-1,2,4-triazole-3-thione is sourced from PubChem (CID 52767409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).