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

C22H16BrN5O3S — CID 126059831

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

4-[(Z)-[5-bromo-2-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione (PubChem CID 126059831) has the molecular formula C22H16BrN5O3S and a molecular weight of 510.37 g/mol. Its IUPAC name is 4-[(Z)-[5-bromo-2-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

• Compound Name: 4-[(Z)-[5-bromo-2-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione
• PubChem CID: 126059831
• Molecular Formula: C22H16BrN5O3S
• Molecular Weight: 510.37 g/mol
• Exact Mass: 509.02
• IUPAC Name: 4-[(Z)-[5-bromo-2-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione
• SMILES: O=[N+]([O-])c1ccc(COc2ccc(Br)cc2/C=N\n2c(-c3ccccc3)n[nH]c2=S)cc1
• InChI: InChI=1S/C22H16BrN5O3S/c23-18-8-11-20(31-14-15-6-9-19(10-7-15)28(29)30)17(12-18)13-24-27-21(25-26-22(27)32)16-4-2-1-3-5-16/h1-13H,14H2,(H,26,32)/b24-13-
• InChIKey: JZWUABUJNGGQHD-CFRMEGHHSA-N
• XLogP: 5.74
• TPSA: 98.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.37
LogP ≤ 5	5.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 4-[(Z)-[5-bromo-2-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione (CID 126059831) is 4-[(Z)-[5-bromo-2-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione.

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

The canonical SMILES for 4-[(Z)-[5-bromo-2-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione is O=[N+]([O-])c1ccc(COc2ccc(Br)cc2/C=N\n2c(-c3ccccc3)n[nH]c2=S)cc1.

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

The InChIKey is JZWUABUJNGGQHD-CFRMEGHHSA-N. The full InChI is InChI=1S/C22H16BrN5O3S/c23-18-8-11-20(31-14-15-6-9-19(10-7-15)28(29)30)17(12-18)13-24-27-21(25-26-22(27)32)16-4-2-1-3-5-16/h1-13H,14H2,(H,26,32)/b24-13-.

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

4-[(Z)-[5-bromo-2-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione has a molecular weight of 510.37 g/mol, XLogP of 5.74, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(Z)-[5-bromo-2-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 126059831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).