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

C24H23BrN4O2S — CID 4726062

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

4-[(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylamino]-3-phenyl-1H-1,2,4-triazole-5-thione (PubChem CID 4726062) has the molecular formula C24H23BrN4O2S and a molecular weight of 511.45 g/mol. Its IUPAC name is 4-[(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylamino]-3-phenyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

• Compound Name: 4-[(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylamino]-3-phenyl-1H-1,2,4-triazole-5-thione
• PubChem CID: 4726062
• Molecular Formula: C24H23BrN4O2S
• Molecular Weight: 511.45 g/mol
• Exact Mass: 510.07
• IUPAC Name: 4-[(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylamino]-3-phenyl-1H-1,2,4-triazole-5-thione
• SMILES: CCOc1cc(CNn2c(-c3ccccc3)n[nH]c2=S)cc(Br)c1OCc1ccccc1
• InChI: InChI=1S/C24H23BrN4O2S/c1-2-30-21-14-18(13-20(25)22(21)31-16-17-9-5-3-6-10-17)15-26-29-23(27-28-24(29)32)19-11-7-4-8-12-19/h3-14,26H,2,15-16H2,1H3,(H,28,32)
• InChIKey: GEBQMZCGYDGJDF-UHFFFAOYSA-N
• XLogP: 6.09
• TPSA: 64.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.45
LogP ≤ 5	6.09
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-phenylmethoxyphenyl)methylamino]-3-phenyl-1H-1,2,4-triazole-5-thione?

The IUPAC name of 4-[(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylamino]-3-phenyl-1H-1,2,4-triazole-5-thione (CID 4726062) is 4-[(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylamino]-3-phenyl-1H-1,2,4-triazole-5-thione.

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

The canonical SMILES for 4-[(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylamino]-3-phenyl-1H-1,2,4-triazole-5-thione is CCOc1cc(CNn2c(-c3ccccc3)n[nH]c2=S)cc(Br)c1OCc1ccccc1.

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

The InChIKey is GEBQMZCGYDGJDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23BrN4O2S/c1-2-30-21-14-18(13-20(25)22(21)31-16-17-9-5-3-6-10-17)15-26-29-23(27-28-24(29)32)19-11-7-4-8-12-19/h3-14,26H,2,15-16H2,1H3,(H,28,32).

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

4-[(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylamino]-3-phenyl-1H-1,2,4-triazole-5-thione has a molecular weight of 511.45 g/mol, XLogP of 6.09, 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-phenylmethoxyphenyl)methylamino]-3-phenyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 4726062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).