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

C28H27Br2N5O2S — CID 53367607

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

2,4-dibromo-6-[(E)-[[2-[[5-(4-tert-butylphenyl)-4-(4-methylphenyl)-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]phenolate (PubChem CID 53367607) has the molecular formula C28H27Br2N5O2S and a molecular weight of 657.43 g/mol. Its IUPAC name is 2,4-dibromo-6-[(E)-[[2-[[5-(4-tert-butylphenyl)-4-(4-methylphenyl)-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-tert-butylphenyl)-4-(4-methylphenyl)-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]phenolate
• PubChem CID: 53367607
• Molecular Formula: C28H27Br2N5O2S
• Molecular Weight: 657.43 g/mol
• Exact Mass: 655.03
• IUPAC Name: 2,4-dibromo-6-[(E)-[[2-[[5-(4-tert-butylphenyl)-4-(4-methylphenyl)-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]phenolate
• SMILES: Cc1ccc(-[n+]2c(SCC(=O)N/N=C/c3cc(Br)cc(Br)c3[O-])n[nH]c2-c2ccc(C(C)(C)C)cc2)cc1
• InChI: InChI=1S/C28H27Br2N5O2S/c1-17-5-11-22(12-6-17)35-26(18-7-9-20(10-8-18)28(2,3)4)33-34-27(35)38-16-24(36)32-31-15-19-13-21(29)14-23(30)25(19)37/h5-15H,16H2,1-4H3,(H2,31,32,36,37)
• InChIKey: GVZMIAXNEIHRCB-UHFFFAOYSA-N
• XLogP: 5.80
• TPSA: 97.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	657.43
LogP ≤ 5	5.80
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-tert-butylphenyl)-4-(4-methylphenyl)-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-tert-butylphenyl)-4-(4-methylphenyl)-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]phenolate (CID 53367607) is 2,4-dibromo-6-[(E)-[[2-[[5-(4-tert-butylphenyl)-4-(4-methylphenyl)-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-tert-butylphenyl)-4-(4-methylphenyl)-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-tert-butylphenyl)-4-(4-methylphenyl)-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]phenolate is Cc1ccc(-[n+]2c(SCC(=O)N/N=C/c3cc(Br)cc(Br)c3[O-])n[nH]c2-c2ccc(C(C)(C)C)cc2)cc1.

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

The InChIKey is GVZMIAXNEIHRCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27Br2N5O2S/c1-17-5-11-22(12-6-17)35-26(18-7-9-20(10-8-18)28(2,3)4)33-34-27(35)38-16-24(36)32-31-15-19-13-21(29)14-23(30)25(19)37/h5-15H,16H2,1-4H3,(H2,31,32,36,37).

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

2,4-dibromo-6-[(E)-[[2-[[5-(4-tert-butylphenyl)-4-(4-methylphenyl)-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]phenolate has a molecular weight of 657.43 g/mol, XLogP of 5.80, 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-tert-butylphenyl)-4-(4-methylphenyl)-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]phenolate is sourced from PubChem (CID 53367607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).