2,4-dibromo-6-[(E)-[[2-[[5-(4-chlorophenyl)-4-phenyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]phenolate

C23H16Br2ClN5O2S — CID 46924446

About 2,4-dibromo-6-[(E)-[[2-[[5-(4-chlorophenyl)-4-phenyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]phenolate

2,4-dibromo-6-[(E)-[[2-[[5-(4-chlorophenyl)-4-phenyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]phenolate (PubChem CID 46924446) has the molecular formula C23H16Br2ClN5O2S and a molecular weight of 621.74 g/mol. Its IUPAC name is 2,4-dibromo-6-[(E)-[[2-[[5-(4-chlorophenyl)-4-phenyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]phenolate.

Molecular Properties

• Compound Name: 2,4-dibromo-6-[(E)-[[2-[[5-(4-chlorophenyl)-4-phenyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]phenolate
• PubChem CID: 46924446
• Molecular Formula: C23H16Br2ClN5O2S
• Molecular Weight: 621.74 g/mol
• Exact Mass: 618.91
• IUPAC Name: 2,4-dibromo-6-[(E)-[[2-[[5-(4-chlorophenyl)-4-phenyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]phenolate
• SMILES: O=C(CSc1n[nH]c(-c2ccc(Cl)cc2)[n+]1-c1ccccc1)N/N=C/c1cc(Br)cc(Br)c1[O-]
• InChI: InChI=1S/C23H16Br2ClN5O2S/c24-16-10-15(21(33)19(25)11-16)12-27-28-20(32)13-34-23-30-29-22(14-6-8-17(26)9-7-14)31(23)18-4-2-1-3-5-18/h1-12H,13H2,(H2,27,28,32,33)
• InChIKey: FRKPQFBPPVXSGC-UHFFFAOYSA-N
• XLogP: 4.85
• TPSA: 97.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	621.74
LogP ≤ 5	4.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,4-dibromo-6-[(E)-[[2-[[5-(4-chlorophenyl)-4-phenyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]phenolate?

The IUPAC name of 2,4-dibromo-6-[(E)-[[2-[[5-(4-chlorophenyl)-4-phenyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]phenolate (CID 46924446) is 2,4-dibromo-6-[(E)-[[2-[[5-(4-chlorophenyl)-4-phenyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]phenolate.

What is the SMILES notation for 2,4-dibromo-6-[(E)-[[2-[[5-(4-chlorophenyl)-4-phenyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]phenolate?

The canonical SMILES for 2,4-dibromo-6-[(E)-[[2-[[5-(4-chlorophenyl)-4-phenyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]phenolate is O=C(CSc1n[nH]c(-c2ccc(Cl)cc2)[n+]1-c1ccccc1)N/N=C/c1cc(Br)cc(Br)c1[O-].

What is the InChIKey of 2,4-dibromo-6-[(E)-[[2-[[5-(4-chlorophenyl)-4-phenyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]phenolate?

The InChIKey is FRKPQFBPPVXSGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16Br2ClN5O2S/c24-16-10-15(21(33)19(25)11-16)12-27-28-20(32)13-34-23-30-29-22(14-6-8-17(26)9-7-14)31(23)18-4-2-1-3-5-18/h1-12H,13H2,(H2,27,28,32,33).

What are the key properties of 2,4-dibromo-6-[(E)-[[2-[[5-(4-chlorophenyl)-4-phenyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]phenolate?

2,4-dibromo-6-[(E)-[[2-[[5-(4-chlorophenyl)-4-phenyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]phenolate has a molecular weight of 621.74 g/mol, XLogP of 4.85, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2,4-dibromo-6-[(E)-[[2-[[5-(4-chlorophenyl)-4-phenyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]phenolate is sourced from PubChem (CID 46924446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).