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

C23H17Br2N5O2S — CID 46924432

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

4-bromo-2-[(E)-[[2-[[5-(4-bromophenyl)-4-phenyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]phenolate (PubChem CID 46924432) has the molecular formula C23H17Br2N5O2S and a molecular weight of 587.30 g/mol. Its IUPAC name is 4-bromo-2-[(E)-[[2-[[5-(4-bromophenyl)-4-phenyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]phenolate.

Molecular Properties

• Compound Name: 4-bromo-2-[(E)-[[2-[[5-(4-bromophenyl)-4-phenyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]phenolate
• PubChem CID: 46924432
• Molecular Formula: C23H17Br2N5O2S
• Molecular Weight: 587.30 g/mol
• Exact Mass: 584.95
• IUPAC Name: 4-bromo-2-[(E)-[[2-[[5-(4-bromophenyl)-4-phenyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]phenolate
• SMILES: O=C(CSc1n[nH]c(-c2ccc(Br)cc2)[n+]1-c1ccccc1)N/N=C/c1cc(Br)ccc1[O-]
• InChI: InChI=1S/C23H17Br2N5O2S/c24-17-8-6-15(7-9-17)22-28-29-23(30(22)19-4-2-1-3-5-19)33-14-21(32)27-26-13-16-12-18(25)10-11-20(16)31/h1-13H,14H2,(H2,26,27,31,32)
• InChIKey: DDSCTPIVFUAAAT-UHFFFAOYSA-N
• XLogP: 4.19
• TPSA: 97.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	587.30
LogP ≤ 5	4.19
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 4-bromo-2-[(E)-[[2-[[5-(4-bromophenyl)-4-phenyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]phenolate?

The IUPAC name of 4-bromo-2-[(E)-[[2-[[5-(4-bromophenyl)-4-phenyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]phenolate (CID 46924432) is 4-bromo-2-[(E)-[[2-[[5-(4-bromophenyl)-4-phenyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]phenolate.

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

The canonical SMILES for 4-bromo-2-[(E)-[[2-[[5-(4-bromophenyl)-4-phenyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]phenolate is O=C(CSc1n[nH]c(-c2ccc(Br)cc2)[n+]1-c1ccccc1)N/N=C/c1cc(Br)ccc1[O-].

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

The InChIKey is DDSCTPIVFUAAAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17Br2N5O2S/c24-17-8-6-15(7-9-17)22-28-29-23(30(22)19-4-2-1-3-5-19)33-14-21(32)27-26-13-16-12-18(25)10-11-20(16)31/h1-13H,14H2,(H2,26,27,31,32).

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

4-bromo-2-[(E)-[[2-[[5-(4-bromophenyl)-4-phenyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]phenolate has a molecular weight of 587.30 g/mol, XLogP of 4.19, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-bromo-2-[(E)-[[2-[[5-(4-bromophenyl)-4-phenyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]phenolate is sourced from PubChem (CID 46924432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).