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

C24H20BrN5O3S — CID 53367544

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

2-[(E)-[[2-[[4-(4-bromophenyl)-5-phenyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]-6-methoxyphenolate (PubChem CID 53367544) has the molecular formula C24H20BrN5O3S and a molecular weight of 538.43 g/mol. Its IUPAC name is 2-[(E)-[[2-[[4-(4-bromophenyl)-5-phenyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]-6-methoxyphenolate.

Molecular Properties

• Compound Name: 2-[(E)-[[2-[[4-(4-bromophenyl)-5-phenyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]-6-methoxyphenolate
• PubChem CID: 53367544
• Molecular Formula: C24H20BrN5O3S
• Molecular Weight: 538.43 g/mol
• Exact Mass: 537.05
• IUPAC Name: 2-[(E)-[[2-[[4-(4-bromophenyl)-5-phenyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]-6-methoxyphenolate
• SMILES: COc1cccc(/C=N/NC(=O)CSc2n[nH]c(-c3ccccc3)[n+]2-c2ccc(Br)cc2)c1[O-]
• InChI: InChI=1S/C24H20BrN5O3S/c1-33-20-9-5-8-17(22(20)32)14-26-27-21(31)15-34-24-29-28-23(16-6-3-2-4-7-16)30(24)19-12-10-18(25)11-13-19/h2-14H,15H2,1H3,(H2,26,27,31,32)
• InChIKey: UOHGMODIPKUFLQ-UHFFFAOYSA-N
• XLogP: 3.44
• TPSA: 106.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.43
LogP ≤ 5	3.44
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-[(E)-[[2-[[4-(4-bromophenyl)-5-phenyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]-6-methoxyphenolate?

The IUPAC name of 2-[(E)-[[2-[[4-(4-bromophenyl)-5-phenyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]-6-methoxyphenolate (CID 53367544) is 2-[(E)-[[2-[[4-(4-bromophenyl)-5-phenyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]-6-methoxyphenolate.

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

The canonical SMILES for 2-[(E)-[[2-[[4-(4-bromophenyl)-5-phenyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]-6-methoxyphenolate is COc1cccc(/C=N/NC(=O)CSc2n[nH]c(-c3ccccc3)[n+]2-c2ccc(Br)cc2)c1[O-].

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

The InChIKey is UOHGMODIPKUFLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20BrN5O3S/c1-33-20-9-5-8-17(22(20)32)14-26-27-21(31)15-34-24-29-28-23(16-6-3-2-4-7-16)30(24)19-12-10-18(25)11-13-19/h2-14H,15H2,1H3,(H2,26,27,31,32).

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

2-[(E)-[[2-[[4-(4-bromophenyl)-5-phenyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]-6-methoxyphenolate has a molecular weight of 538.43 g/mol, XLogP of 3.44, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(E)-[[2-[[4-(4-bromophenyl)-5-phenyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]-6-methoxyphenolate is sourced from PubChem (CID 53367544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).