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

C20H22BrFN4O2S — CID 4726226

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

4-[[3-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylamino]-3-ethyl-1H-1,2,4-triazole-5-thione (PubChem CID 4726226) has the molecular formula C20H22BrFN4O2S and a molecular weight of 481.39 g/mol. Its IUPAC name is 4-[[3-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylamino]-3-ethyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

• Compound Name: 4-[[3-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylamino]-3-ethyl-1H-1,2,4-triazole-5-thione
• PubChem CID: 4726226
• Molecular Formula: C20H22BrFN4O2S
• Molecular Weight: 481.39 g/mol
• Exact Mass: 480.06
• IUPAC Name: 4-[[3-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylamino]-3-ethyl-1H-1,2,4-triazole-5-thione
• SMILES: CCOc1cc(CNn2c(CC)n[nH]c2=S)cc(Br)c1OCc1ccccc1F
• InChI: InChI=1S/C20H22BrFN4O2S/c1-3-18-24-25-20(29)26(18)23-11-13-9-15(21)19(17(10-13)27-4-2)28-12-14-7-5-6-8-16(14)22/h5-10,23H,3-4,11-12H2,1-2H3,(H,25,29)
• InChIKey: ZPPFBFGUBOUSOJ-UHFFFAOYSA-N
• XLogP: 5.13
• TPSA: 64.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	481.39
LogP ≤ 5	5.13
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-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylamino]-3-ethyl-1H-1,2,4-triazole-5-thione?

The IUPAC name of 4-[[3-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylamino]-3-ethyl-1H-1,2,4-triazole-5-thione (CID 4726226) is 4-[[3-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylamino]-3-ethyl-1H-1,2,4-triazole-5-thione.

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

The canonical SMILES for 4-[[3-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylamino]-3-ethyl-1H-1,2,4-triazole-5-thione is CCOc1cc(CNn2c(CC)n[nH]c2=S)cc(Br)c1OCc1ccccc1F.

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

The InChIKey is ZPPFBFGUBOUSOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22BrFN4O2S/c1-3-18-24-25-20(29)26(18)23-11-13-9-15(21)19(17(10-13)27-4-2)28-12-14-7-5-6-8-16(14)22/h5-10,23H,3-4,11-12H2,1-2H3,(H,25,29).

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

4-[[3-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylamino]-3-ethyl-1H-1,2,4-triazole-5-thione has a molecular weight of 481.39 g/mol, XLogP of 5.13, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[3-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylamino]-3-ethyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 4726226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).