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

C24H18Br2ClN5O2S — CID 3252361

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

2,4-dibromo-6-[[[2-[[5-(4-chlorophenyl)-4-(4-methylphenyl)-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]phenolate (PubChem CID 3252361) has the molecular formula C24H18Br2ClN5O2S and a molecular weight of 635.77 g/mol. Its IUPAC name is 2,4-dibromo-6-[[[2-[[5-(4-chlorophenyl)-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-[[[2-[[5-(4-chlorophenyl)-4-(4-methylphenyl)-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]phenolate
• PubChem CID: 3252361
• Molecular Formula: C24H18Br2ClN5O2S
• Molecular Weight: 635.77 g/mol
• Exact Mass: 632.92
• IUPAC Name: 2,4-dibromo-6-[[[2-[[5-(4-chlorophenyl)-4-(4-methylphenyl)-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]phenolate
• SMILES: Cc1ccc(-[n+]2c(SCC(=O)NN=Cc3cc(Br)cc(Br)c3[O-])n[nH]c2-c2ccc(Cl)cc2)cc1
• InChI: InChI=1S/C24H18Br2ClN5O2S/c1-14-2-8-19(9-3-14)32-23(15-4-6-18(27)7-5-15)30-31-24(32)35-13-21(33)29-28-12-16-10-17(25)11-20(26)22(16)34/h2-12H,13H2,1H3,(H2,28,29,33,34)
• InChIKey: KPDFSJLTJDVPCC-UHFFFAOYSA-N
• XLogP: 5.16
• TPSA: 97.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	635.77
LogP ≤ 5	5.16
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-[[[2-[[5-(4-chlorophenyl)-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-[[[2-[[5-(4-chlorophenyl)-4-(4-methylphenyl)-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]phenolate (CID 3252361) is 2,4-dibromo-6-[[[2-[[5-(4-chlorophenyl)-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-[[[2-[[5-(4-chlorophenyl)-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-[[[2-[[5-(4-chlorophenyl)-4-(4-methylphenyl)-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]phenolate is Cc1ccc(-[n+]2c(SCC(=O)NN=Cc3cc(Br)cc(Br)c3[O-])n[nH]c2-c2ccc(Cl)cc2)cc1.

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

The InChIKey is KPDFSJLTJDVPCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18Br2ClN5O2S/c1-14-2-8-19(9-3-14)32-23(15-4-6-18(27)7-5-15)30-31-24(32)35-13-21(33)29-28-12-16-10-17(25)11-20(26)22(16)34/h2-12H,13H2,1H3,(H2,28,29,33,34).

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

2,4-dibromo-6-[[[2-[[5-(4-chlorophenyl)-4-(4-methylphenyl)-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]phenolate has a molecular weight of 635.77 g/mol, XLogP of 5.16, 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-[[[2-[[5-(4-chlorophenyl)-4-(4-methylphenyl)-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]phenolate is sourced from PubChem (CID 3252361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).