4-[[6-bromo-2-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]methylamino]-1H-1,2,4-triazole-5-thione

C17H15BrCl2N4O2S — CID 66543999

About 4-[[6-bromo-2-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]methylamino]-1H-1,2,4-triazole-5-thione

4-[[6-bromo-2-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]methylamino]-1H-1,2,4-triazole-5-thione (PubChem CID 66543999) has the molecular formula C17H15BrCl2N4O2S and a molecular weight of 490.21 g/mol. Its IUPAC name is 4-[[6-bromo-2-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]methylamino]-1H-1,2,4-triazole-5-thione.

Molecular Properties

• Compound Name: 4-[[6-bromo-2-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]methylamino]-1H-1,2,4-triazole-5-thione
• PubChem CID: 66543999
• Molecular Formula: C17H15BrCl2N4O2S
• Molecular Weight: 490.21 g/mol
• Exact Mass: 487.95
• IUPAC Name: 4-[[6-bromo-2-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]methylamino]-1H-1,2,4-triazole-5-thione
• SMILES: COc1ccc(Br)c(CNn2cn[nH]c2=S)c1OCc1c(Cl)cccc1Cl
• InChI: InChI=1S/C17H15BrCl2N4O2S/c1-25-15-6-5-12(18)10(7-22-24-9-21-23-17(24)27)16(15)26-8-11-13(19)3-2-4-14(11)20/h2-6,9,22H,7-8H2,1H3,(H,23,27)
• InChIKey: XSWABKKEXIXFGQ-UHFFFAOYSA-N
• XLogP: 5.34
• TPSA: 64.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.21
LogP ≤ 5	5.34
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-[[6-bromo-2-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]methylamino]-1H-1,2,4-triazole-5-thione?

The IUPAC name of 4-[[6-bromo-2-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]methylamino]-1H-1,2,4-triazole-5-thione (CID 66543999) is 4-[[6-bromo-2-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]methylamino]-1H-1,2,4-triazole-5-thione.

What is the SMILES notation for 4-[[6-bromo-2-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]methylamino]-1H-1,2,4-triazole-5-thione?

The canonical SMILES for 4-[[6-bromo-2-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]methylamino]-1H-1,2,4-triazole-5-thione is COc1ccc(Br)c(CNn2cn[nH]c2=S)c1OCc1c(Cl)cccc1Cl.

What is the InChIKey of 4-[[6-bromo-2-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]methylamino]-1H-1,2,4-triazole-5-thione?

The InChIKey is XSWABKKEXIXFGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrCl2N4O2S/c1-25-15-6-5-12(18)10(7-22-24-9-21-23-17(24)27)16(15)26-8-11-13(19)3-2-4-14(11)20/h2-6,9,22H,7-8H2,1H3,(H,23,27).

What are the key properties of 4-[[6-bromo-2-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]methylamino]-1H-1,2,4-triazole-5-thione?

4-[[6-bromo-2-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]methylamino]-1H-1,2,4-triazole-5-thione has a molecular weight of 490.21 g/mol, XLogP of 5.34, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[6-bromo-2-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]methylamino]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 66543999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).