4-[[2-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-3-phenyl-1H-1,2,4-triazole-5-thione

C24H21BrCl2N4O2S — CID 66541270

About 4-[[2-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-3-phenyl-1H-1,2,4-triazole-5-thione

4-[[2-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-3-phenyl-1H-1,2,4-triazole-5-thione (PubChem CID 66541270) has the molecular formula C24H21BrCl2N4O2S and a molecular weight of 580.34 g/mol. Its IUPAC name is 4-[[2-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-3-phenyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

• Compound Name: 4-[[2-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-3-phenyl-1H-1,2,4-triazole-5-thione
• PubChem CID: 66541270
• Molecular Formula: C24H21BrCl2N4O2S
• Molecular Weight: 580.34 g/mol
• Exact Mass: 577.99
• IUPAC Name: 4-[[2-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-3-phenyl-1H-1,2,4-triazole-5-thione
• SMILES: CCOc1cc(CNn2c(-c3ccccc3)n[nH]c2=S)c(Br)cc1OCc1ccc(Cl)c(Cl)c1
• InChI: InChI=1S/C24H21BrCl2N4O2S/c1-2-32-21-11-17(13-28-31-23(29-30-24(31)34)16-6-4-3-5-7-16)18(25)12-22(21)33-14-15-8-9-19(26)20(27)10-15/h3-12,28H,2,13-14H2,1H3,(H,30,34)
• InChIKey: YPUNWNCTYITBJQ-UHFFFAOYSA-N
• XLogP: 7.40
• TPSA: 64.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.34
LogP ≤ 5	7.40
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-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-3-phenyl-1H-1,2,4-triazole-5-thione?

The IUPAC name of 4-[[2-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-3-phenyl-1H-1,2,4-triazole-5-thione (CID 66541270) is 4-[[2-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-3-phenyl-1H-1,2,4-triazole-5-thione.

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

The canonical SMILES for 4-[[2-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-3-phenyl-1H-1,2,4-triazole-5-thione is CCOc1cc(CNn2c(-c3ccccc3)n[nH]c2=S)c(Br)cc1OCc1ccc(Cl)c(Cl)c1.

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

The InChIKey is YPUNWNCTYITBJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21BrCl2N4O2S/c1-2-32-21-11-17(13-28-31-23(29-30-24(31)34)16-6-4-3-5-7-16)18(25)12-22(21)33-14-15-8-9-19(26)20(27)10-15/h3-12,28H,2,13-14H2,1H3,(H,30,34).

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

4-[[2-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-3-phenyl-1H-1,2,4-triazole-5-thione has a molecular weight of 580.34 g/mol, XLogP of 7.40, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-3-phenyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 66541270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).