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

C25H29ClN6OS — CID 47080997

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

5-[(2-chlorophenoxy)methyl]-2-[[[3,5-dimethyl-1-(2-methylphenyl)pyrazol-4-yl]methyl-methylamino]methyl]-4-methyl-1,2,4-triazole-3-thione (PubChem CID 47080997) has the molecular formula C25H29ClN6OS and a molecular weight of 497.07 g/mol. Its IUPAC name is 5-[(2-chlorophenoxy)methyl]-2-[[[3,5-dimethyl-1-(2-methylphenyl)pyrazol-4-yl]methyl-methylamino]methyl]-4-methyl-1,2,4-triazole-3-thione.

Molecular Properties

• Compound Name: 5-[(2-chlorophenoxy)methyl]-2-[[[3,5-dimethyl-1-(2-methylphenyl)pyrazol-4-yl]methyl-methylamino]methyl]-4-methyl-1,2,4-triazole-3-thione
• PubChem CID: 47080997
• Molecular Formula: C25H29ClN6OS
• Molecular Weight: 497.07 g/mol
• Exact Mass: 496.18
• IUPAC Name: 5-[(2-chlorophenoxy)methyl]-2-[[[3,5-dimethyl-1-(2-methylphenyl)pyrazol-4-yl]methyl-methylamino]methyl]-4-methyl-1,2,4-triazole-3-thione
• SMILES: Cc1ccccc1-n1nc(C)c(CN(C)Cn2nc(COc3ccccc3Cl)n(C)c2=S)c1C
• InChI: InChI=1S/C25H29ClN6OS/c1-17-10-6-8-12-22(17)32-19(3)20(18(2)27-32)14-29(4)16-31-25(34)30(5)24(28-31)15-33-23-13-9-7-11-21(23)26/h6-13H,14-16H2,1-5H3
• InChIKey: DXRLEJZGSVTJAB-UHFFFAOYSA-N
• XLogP: 5.38
• TPSA: 53.04 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.07
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 5-[(2-chlorophenoxy)methyl]-2-[[[3,5-dimethyl-1-(2-methylphenyl)pyrazol-4-yl]methyl-methylamino]methyl]-4-methyl-1,2,4-triazole-3-thione (CID 47080997) is 5-[(2-chlorophenoxy)methyl]-2-[[[3,5-dimethyl-1-(2-methylphenyl)pyrazol-4-yl]methyl-methylamino]methyl]-4-methyl-1,2,4-triazole-3-thione.

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

The canonical SMILES for 5-[(2-chlorophenoxy)methyl]-2-[[[3,5-dimethyl-1-(2-methylphenyl)pyrazol-4-yl]methyl-methylamino]methyl]-4-methyl-1,2,4-triazole-3-thione is Cc1ccccc1-n1nc(C)c(CN(C)Cn2nc(COc3ccccc3Cl)n(C)c2=S)c1C.

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

The InChIKey is DXRLEJZGSVTJAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29ClN6OS/c1-17-10-6-8-12-22(17)32-19(3)20(18(2)27-32)14-29(4)16-31-25(34)30(5)24(28-31)15-33-23-13-9-7-11-21(23)26/h6-13H,14-16H2,1-5H3.

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

5-[(2-chlorophenoxy)methyl]-2-[[[3,5-dimethyl-1-(2-methylphenyl)pyrazol-4-yl]methyl-methylamino]methyl]-4-methyl-1,2,4-triazole-3-thione has a molecular weight of 497.07 g/mol, XLogP of 5.38, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(2-chlorophenoxy)methyl]-2-[[[3,5-dimethyl-1-(2-methylphenyl)pyrazol-4-yl]methyl-methylamino]methyl]-4-methyl-1,2,4-triazole-3-thione is sourced from PubChem (CID 47080997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).