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

C17H15BrCl2N4OS — CID 4727737

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

4-[[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]methylamino]-3-methyl-1H-1,2,4-triazole-5-thione (PubChem CID 4727737) has the molecular formula C17H15BrCl2N4OS and a molecular weight of 474.21 g/mol. Its IUPAC name is 4-[[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]methylamino]-3-methyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

• Compound Name: 4-[[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]methylamino]-3-methyl-1H-1,2,4-triazole-5-thione
• PubChem CID: 4727737
• Molecular Formula: C17H15BrCl2N4OS
• Molecular Weight: 474.21 g/mol
• Exact Mass: 471.95
• IUPAC Name: 4-[[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]methylamino]-3-methyl-1H-1,2,4-triazole-5-thione
• SMILES: Cc1n[nH]c(=S)n1NCc1cc(Br)ccc1OCc1ccc(Cl)cc1Cl
• InChI: InChI=1S/C17H15BrCl2N4OS/c1-10-22-23-17(26)24(10)21-8-12-6-13(18)3-5-16(12)25-9-11-2-4-14(19)7-15(11)20/h2-7,21H,8-9H2,1H3,(H,23,26)
• InChIKey: RBCYMLMRNXLSKR-UHFFFAOYSA-N
• XLogP: 5.64
• TPSA: 54.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	474.21
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 4-[[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]methylamino]-3-methyl-1H-1,2,4-triazole-5-thione (CID 4727737) is 4-[[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]methylamino]-3-methyl-1H-1,2,4-triazole-5-thione.

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

The canonical SMILES for 4-[[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]methylamino]-3-methyl-1H-1,2,4-triazole-5-thione is Cc1n[nH]c(=S)n1NCc1cc(Br)ccc1OCc1ccc(Cl)cc1Cl.

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

The InChIKey is RBCYMLMRNXLSKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrCl2N4OS/c1-10-22-23-17(26)24(10)21-8-12-6-13(18)3-5-16(12)25-9-11-2-4-14(19)7-15(11)20/h2-7,21H,8-9H2,1H3,(H,23,26).

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

4-[[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]methylamino]-3-methyl-1H-1,2,4-triazole-5-thione has a molecular weight of 474.21 g/mol, XLogP of 5.64, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]methylamino]-3-methyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 4727737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).