2-bromo-4-[(E)-[[2-[[5-(4-bromophenyl)-4-phenyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]-6-methoxyphenolate

C24H19Br2N5O3S — CID 46924380

About 2-bromo-4-[(E)-[[2-[[5-(4-bromophenyl)-4-phenyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]-6-methoxyphenolate

2-bromo-4-[(E)-[[2-[[5-(4-bromophenyl)-4-phenyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]-6-methoxyphenolate (PubChem CID 46924380) has the molecular formula C24H19Br2N5O3S and a molecular weight of 617.32 g/mol. Its IUPAC name is 2-bromo-4-[(E)-[[2-[[5-(4-bromophenyl)-4-phenyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]-6-methoxyphenolate.

Molecular Properties

• Compound Name: 2-bromo-4-[(E)-[[2-[[5-(4-bromophenyl)-4-phenyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]-6-methoxyphenolate
• PubChem CID: 46924380
• Molecular Formula: C24H19Br2N5O3S
• Molecular Weight: 617.32 g/mol
• Exact Mass: 614.96
• IUPAC Name: 2-bromo-4-[(E)-[[2-[[5-(4-bromophenyl)-4-phenyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]-6-methoxyphenolate
• SMILES: COc1cc(/C=N/NC(=O)CSc2n[nH]c(-c3ccc(Br)cc3)[n+]2-c2ccccc2)cc(Br)c1[O-]
• InChI: InChI=1S/C24H19Br2N5O3S/c1-34-20-12-15(11-19(26)22(20)33)13-27-28-21(32)14-35-24-30-29-23(16-7-9-17(25)10-8-16)31(24)18-5-3-2-4-6-18/h2-13H,14H2,1H3,(H2,27,28,32,33)
• InChIKey: JPPAODCSBNKPSW-UHFFFAOYSA-N
• XLogP: 4.20
• TPSA: 106.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	617.32
LogP ≤ 5	4.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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-bromo-4-[(E)-[[2-[[5-(4-bromophenyl)-4-phenyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]-6-methoxyphenolate?

The IUPAC name of 2-bromo-4-[(E)-[[2-[[5-(4-bromophenyl)-4-phenyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]-6-methoxyphenolate (CID 46924380) is 2-bromo-4-[(E)-[[2-[[5-(4-bromophenyl)-4-phenyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]-6-methoxyphenolate.

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

The canonical SMILES for 2-bromo-4-[(E)-[[2-[[5-(4-bromophenyl)-4-phenyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]-6-methoxyphenolate is COc1cc(/C=N/NC(=O)CSc2n[nH]c(-c3ccc(Br)cc3)[n+]2-c2ccccc2)cc(Br)c1[O-].

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

The InChIKey is JPPAODCSBNKPSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19Br2N5O3S/c1-34-20-12-15(11-19(26)22(20)33)13-27-28-21(32)14-35-24-30-29-23(16-7-9-17(25)10-8-16)31(24)18-5-3-2-4-6-18/h2-13H,14H2,1H3,(H2,27,28,32,33).

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

2-bromo-4-[(E)-[[2-[[5-(4-bromophenyl)-4-phenyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]-6-methoxyphenolate has a molecular weight of 617.32 g/mol, XLogP of 4.20, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-bromo-4-[(E)-[[2-[[5-(4-bromophenyl)-4-phenyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]-6-methoxyphenolate is sourced from PubChem (CID 46924380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).