4-[[2-chloro-5-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methylamino]-3-phenyl-1H-1,2,4-triazole-5-thione

C25H25ClN4O2S — CID 66540882

About 4-[[2-chloro-5-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methylamino]-3-phenyl-1H-1,2,4-triazole-5-thione

4-[[2-chloro-5-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methylamino]-3-phenyl-1H-1,2,4-triazole-5-thione (PubChem CID 66540882) has the molecular formula C25H25ClN4O2S and a molecular weight of 481.02 g/mol. Its IUPAC name is 4-[[2-chloro-5-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methylamino]-3-phenyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

• Compound Name: 4-[[2-chloro-5-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methylamino]-3-phenyl-1H-1,2,4-triazole-5-thione
• PubChem CID: 66540882
• Molecular Formula: C25H25ClN4O2S
• Molecular Weight: 481.02 g/mol
• Exact Mass: 480.14
• IUPAC Name: 4-[[2-chloro-5-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methylamino]-3-phenyl-1H-1,2,4-triazole-5-thione
• SMILES: CCOc1cc(CNn2c(-c3ccccc3)n[nH]c2=S)c(Cl)cc1OCc1ccccc1C
• InChI: InChI=1S/C25H25ClN4O2S/c1-3-31-22-13-20(21(26)14-23(22)32-16-19-12-8-7-9-17(19)2)15-27-30-24(28-29-25(30)33)18-10-5-4-6-11-18/h4-14,27H,3,15-16H2,1-2H3,(H,29,33)
• InChIKey: WHUOAFKHBMMIMR-UHFFFAOYSA-N
• XLogP: 6.29
• TPSA: 64.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	481.02
LogP ≤ 5	6.29
H-Bond Donors ≤ 5	2
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 4-[[2-chloro-5-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methylamino]-3-phenyl-1H-1,2,4-triazole-5-thione?

The IUPAC name of 4-[[2-chloro-5-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methylamino]-3-phenyl-1H-1,2,4-triazole-5-thione (CID 66540882) is 4-[[2-chloro-5-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methylamino]-3-phenyl-1H-1,2,4-triazole-5-thione.

What is the SMILES notation for 4-[[2-chloro-5-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methylamino]-3-phenyl-1H-1,2,4-triazole-5-thione?

The canonical SMILES for 4-[[2-chloro-5-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methylamino]-3-phenyl-1H-1,2,4-triazole-5-thione is CCOc1cc(CNn2c(-c3ccccc3)n[nH]c2=S)c(Cl)cc1OCc1ccccc1C.

What is the InChIKey of 4-[[2-chloro-5-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methylamino]-3-phenyl-1H-1,2,4-triazole-5-thione?

The InChIKey is WHUOAFKHBMMIMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClN4O2S/c1-3-31-22-13-20(21(26)14-23(22)32-16-19-12-8-7-9-17(19)2)15-27-30-24(28-29-25(30)33)18-10-5-4-6-11-18/h4-14,27H,3,15-16H2,1-2H3,(H,29,33).

What are the key properties of 4-[[2-chloro-5-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methylamino]-3-phenyl-1H-1,2,4-triazole-5-thione?

4-[[2-chloro-5-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methylamino]-3-phenyl-1H-1,2,4-triazole-5-thione has a molecular weight of 481.02 g/mol, XLogP of 6.29, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-chloro-5-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methylamino]-3-phenyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 66540882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).