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

C22H15BrCl2N4OS — CID 126068473

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

4-[(Z)-[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione (PubChem CID 126068473) has the molecular formula C22H15BrCl2N4OS and a molecular weight of 534.27 g/mol. Its IUPAC name is 4-[(Z)-[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

• Compound Name: 4-[(Z)-[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione
• PubChem CID: 126068473
• Molecular Formula: C22H15BrCl2N4OS
• Molecular Weight: 534.27 g/mol
• Exact Mass: 531.95
• IUPAC Name: 4-[(Z)-[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione
• SMILES: S=c1[nH]nc(-c2ccccc2)n1/N=C\c1cc(Br)ccc1OCc1ccc(Cl)cc1Cl
• InChI: InChI=1S/C22H15BrCl2N4OS/c23-17-7-9-20(30-13-15-6-8-18(24)11-19(15)25)16(10-17)12-26-29-21(27-28-22(29)31)14-4-2-1-3-5-14/h1-12H,13H2,(H,28,31)/b26-12-
• InChIKey: NEFAWCDWILSRKH-ZRGSRPPYSA-N
• XLogP: 7.14
• TPSA: 55.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.27
LogP ≤ 5	7.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 4-[(Z)-[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione (CID 126068473) is 4-[(Z)-[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione.

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

The canonical SMILES for 4-[(Z)-[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione is S=c1[nH]nc(-c2ccccc2)n1/N=C\c1cc(Br)ccc1OCc1ccc(Cl)cc1Cl.

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

The InChIKey is NEFAWCDWILSRKH-ZRGSRPPYSA-N. The full InChI is InChI=1S/C22H15BrCl2N4OS/c23-17-7-9-20(30-13-15-6-8-18(24)11-19(15)25)16(10-17)12-26-29-21(27-28-22(29)31)14-4-2-1-3-5-14/h1-12H,13H2,(H,28,31)/b26-12-.

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

4-[(Z)-[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione has a molecular weight of 534.27 g/mol, XLogP of 7.14, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(Z)-[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 126068473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).