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

C28H28BrN5O3S — CID 3566635

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

2-bromo-4-[[[2-[[5-(4-tert-butylphenyl)-4-phenyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]-6-methoxyphenolate (PubChem CID 3566635) has the molecular formula C28H28BrN5O3S and a molecular weight of 594.54 g/mol. Its IUPAC name is 2-bromo-4-[[[2-[[5-(4-tert-butylphenyl)-4-phenyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]-6-methoxyphenolate.

Molecular Properties

• Compound Name: 2-bromo-4-[[[2-[[5-(4-tert-butylphenyl)-4-phenyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]-6-methoxyphenolate
• PubChem CID: 3566635
• Molecular Formula: C28H28BrN5O3S
• Molecular Weight: 594.54 g/mol
• Exact Mass: 593.11
• IUPAC Name: 2-bromo-4-[[[2-[[5-(4-tert-butylphenyl)-4-phenyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]-6-methoxyphenolate
• SMILES: COc1cc(C=NNC(=O)CSc2n[nH]c(-c3ccc(C(C)(C)C)cc3)[n+]2-c2ccccc2)cc(Br)c1[O-]
• InChI: InChI=1S/C28H28BrN5O3S/c1-28(2,3)20-12-10-19(11-13-20)26-32-33-27(34(26)21-8-6-5-7-9-21)38-17-24(35)31-30-16-18-14-22(29)25(36)23(15-18)37-4/h5-16H,17H2,1-4H3,(H2,30,31,35,36)
• InChIKey: VYMRXTLDZSEKGY-UHFFFAOYSA-N
• XLogP: 4.74
• TPSA: 106.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	594.54
LogP ≤ 5	4.74
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-[[[2-[[5-(4-tert-butylphenyl)-4-phenyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]-6-methoxyphenolate?

The IUPAC name of 2-bromo-4-[[[2-[[5-(4-tert-butylphenyl)-4-phenyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]-6-methoxyphenolate (CID 3566635) is 2-bromo-4-[[[2-[[5-(4-tert-butylphenyl)-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-[[[2-[[5-(4-tert-butylphenyl)-4-phenyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]-6-methoxyphenolate?

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

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

The InChIKey is VYMRXTLDZSEKGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28BrN5O3S/c1-28(2,3)20-12-10-19(11-13-20)26-32-33-27(34(26)21-8-6-5-7-9-21)38-17-24(35)31-30-16-18-14-22(29)25(36)23(15-18)37-4/h5-16H,17H2,1-4H3,(H2,30,31,35,36).

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

2-bromo-4-[[[2-[[5-(4-tert-butylphenyl)-4-phenyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]-6-methoxyphenolate has a molecular weight of 594.54 g/mol, XLogP of 4.74, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-bromo-4-[[[2-[[5-(4-tert-butylphenyl)-4-phenyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]-6-methoxyphenolate is sourced from PubChem (CID 3566635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).