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

C24H22ClFN4O2S — CID 4727804

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

4-[[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylamino]-3-phenyl-1H-1,2,4-triazole-5-thione (PubChem CID 4727804) has the molecular formula C24H22ClFN4O2S and a molecular weight of 484.98 g/mol. Its IUPAC name is 4-[[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylamino]-3-phenyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

• Compound Name: 4-[[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylamino]-3-phenyl-1H-1,2,4-triazole-5-thione
• PubChem CID: 4727804
• Molecular Formula: C24H22ClFN4O2S
• Molecular Weight: 484.98 g/mol
• Exact Mass: 484.11
• IUPAC Name: 4-[[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylamino]-3-phenyl-1H-1,2,4-triazole-5-thione
• SMILES: CCOc1cc(CNn2c(-c3ccccc3)n[nH]c2=S)cc(Cl)c1OCc1ccc(F)cc1
• InChI: InChI=1S/C24H22ClFN4O2S/c1-2-31-21-13-17(12-20(25)22(21)32-15-16-8-10-19(26)11-9-16)14-27-30-23(28-29-24(30)33)18-6-4-3-5-7-18/h3-13,27H,2,14-15H2,1H3,(H,29,33)
• InChIKey: VOWYDRWMUDSHJQ-UHFFFAOYSA-N
• XLogP: 6.12
• 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	484.98
LogP ≤ 5	6.12
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-[[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylamino]-3-phenyl-1H-1,2,4-triazole-5-thione?

The IUPAC name of 4-[[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylamino]-3-phenyl-1H-1,2,4-triazole-5-thione (CID 4727804) is 4-[[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylamino]-3-phenyl-1H-1,2,4-triazole-5-thione.

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

The canonical SMILES for 4-[[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylamino]-3-phenyl-1H-1,2,4-triazole-5-thione is CCOc1cc(CNn2c(-c3ccccc3)n[nH]c2=S)cc(Cl)c1OCc1ccc(F)cc1.

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

The InChIKey is VOWYDRWMUDSHJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClFN4O2S/c1-2-31-21-13-17(12-20(25)22(21)32-15-16-8-10-19(26)11-9-16)14-27-30-23(28-29-24(30)33)18-6-4-3-5-7-18/h3-13,27H,2,14-15H2,1H3,(H,29,33).

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

4-[[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylamino]-3-phenyl-1H-1,2,4-triazole-5-thione has a molecular weight of 484.98 g/mol, XLogP of 6.12, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylamino]-3-phenyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 4727804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).