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

C25H21Br2N5O3S — CID 53367576

About 2,4-dibromo-6-[(E)-[[2-[[5-(4-methoxyphenyl)-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-methoxyphenyl)-4-(4-methylphenyl)-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]phenolate (PubChem CID 53367576) has the molecular formula C25H21Br2N5O3S and a molecular weight of 631.35 g/mol. Its IUPAC name is 2,4-dibromo-6-[(E)-[[2-[[5-(4-methoxyphenyl)-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-methoxyphenyl)-4-(4-methylphenyl)-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]phenolate
• PubChem CID: 53367576
• Molecular Formula: C25H21Br2N5O3S
• Molecular Weight: 631.35 g/mol
• Exact Mass: 628.97
• IUPAC Name: 2,4-dibromo-6-[(E)-[[2-[[5-(4-methoxyphenyl)-4-(4-methylphenyl)-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]phenolate
• SMILES: COc1ccc(-c2[nH]nc(SCC(=O)N/N=C/c3cc(Br)cc(Br)c3[O-])[n+]2-c2ccc(C)cc2)cc1
• InChI: InChI=1S/C25H21Br2N5O3S/c1-15-3-7-19(8-4-15)32-24(16-5-9-20(35-2)10-6-16)30-31-25(32)36-14-22(33)29-28-13-17-11-18(26)12-21(27)23(17)34/h3-13H,14H2,1-2H3,(H2,28,29,33,34)
• InChIKey: ONEGPPDEGMVXDL-UHFFFAOYSA-N
• XLogP: 4.51
• TPSA: 106.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	631.35
LogP ≤ 5	4.51
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 2,4-dibromo-6-[(E)-[[2-[[5-(4-methoxyphenyl)-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-methoxyphenyl)-4-(4-methylphenyl)-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]phenolate (CID 53367576) is 2,4-dibromo-6-[(E)-[[2-[[5-(4-methoxyphenyl)-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-methoxyphenyl)-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-methoxyphenyl)-4-(4-methylphenyl)-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]phenolate is COc1ccc(-c2[nH]nc(SCC(=O)N/N=C/c3cc(Br)cc(Br)c3[O-])[n+]2-c2ccc(C)cc2)cc1.

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

The InChIKey is ONEGPPDEGMVXDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21Br2N5O3S/c1-15-3-7-19(8-4-15)32-24(16-5-9-20(35-2)10-6-16)30-31-25(32)36-14-22(33)29-28-13-17-11-18(26)12-21(27)23(17)34/h3-13H,14H2,1-2H3,(H2,28,29,33,34).

What are the key properties of 2,4-dibromo-6-[(E)-[[2-[[5-(4-methoxyphenyl)-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-methoxyphenyl)-4-(4-methylphenyl)-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]phenolate has a molecular weight of 631.35 g/mol, XLogP of 4.51, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2,4-dibromo-6-[(E)-[[2-[[5-(4-methoxyphenyl)-4-(4-methylphenyl)-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]phenolate is sourced from PubChem (CID 53367576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).