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

C19H19BrCl2N4OS — CID 4725899

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

4-[[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]methylamino]-3-propyl-1H-1,2,4-triazole-5-thione (PubChem CID 4725899) has the molecular formula C19H19BrCl2N4OS and a molecular weight of 502.27 g/mol. Its IUPAC name is 4-[[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]methylamino]-3-propyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

• Compound Name: 4-[[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]methylamino]-3-propyl-1H-1,2,4-triazole-5-thione
• PubChem CID: 4725899
• Molecular Formula: C19H19BrCl2N4OS
• Molecular Weight: 502.27 g/mol
• Exact Mass: 499.98
• IUPAC Name: 4-[[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]methylamino]-3-propyl-1H-1,2,4-triazole-5-thione
• SMILES: CCCc1n[nH]c(=S)n1NCc1cc(Br)ccc1OCc1ccc(Cl)cc1Cl
• InChI: InChI=1S/C19H19BrCl2N4OS/c1-2-3-18-24-25-19(28)26(18)23-10-13-8-14(20)5-7-17(13)27-11-12-4-6-15(21)9-16(12)22/h4-9,23H,2-3,10-11H2,1H3,(H,25,28)
• InChIKey: LMYLQZGRTVSITR-UHFFFAOYSA-N
• XLogP: 6.29
• TPSA: 54.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.27
LogP ≤ 5	6.29
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-propyl-1H-1,2,4-triazole-5-thione?

The IUPAC name of 4-[[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]methylamino]-3-propyl-1H-1,2,4-triazole-5-thione (CID 4725899) is 4-[[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]methylamino]-3-propyl-1H-1,2,4-triazole-5-thione.

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

The canonical SMILES for 4-[[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]methylamino]-3-propyl-1H-1,2,4-triazole-5-thione is CCCc1n[nH]c(=S)n1NCc1cc(Br)ccc1OCc1ccc(Cl)cc1Cl.

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

The InChIKey is LMYLQZGRTVSITR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19BrCl2N4OS/c1-2-3-18-24-25-19(28)26(18)23-10-13-8-14(20)5-7-17(13)27-11-12-4-6-15(21)9-16(12)22/h4-9,23H,2-3,10-11H2,1H3,(H,25,28).

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

4-[[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]methylamino]-3-propyl-1H-1,2,4-triazole-5-thione has a molecular weight of 502.27 g/mol, XLogP of 6.29, 8 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-propyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 4725899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).