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

C18H14Br3N5O2S — CID 46924391

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

2,4-dibromo-6-[(E)-[[2-[[5-(3-bromophenyl)-4-methyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]phenolate (PubChem CID 46924391) has the molecular formula C18H14Br3N5O2S and a molecular weight of 604.12 g/mol. Its IUPAC name is 2,4-dibromo-6-[(E)-[[2-[[5-(3-bromophenyl)-4-methyl-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-(3-bromophenyl)-4-methyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]phenolate
• PubChem CID: 46924391
• Molecular Formula: C18H14Br3N5O2S
• Molecular Weight: 604.12 g/mol
• Exact Mass: 600.84
• IUPAC Name: 2,4-dibromo-6-[(E)-[[2-[[5-(3-bromophenyl)-4-methyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]phenolate
• SMILES: C[n+]1c(SCC(=O)N/N=C/c2cc(Br)cc(Br)c2[O-])n[nH]c1-c1cccc(Br)c1
• InChI: InChI=1S/C18H14Br3N5O2S/c1-26-17(10-3-2-4-12(19)5-10)24-25-18(26)29-9-15(27)23-22-8-11-6-13(20)7-14(21)16(11)28/h2-8H,9H2,1H3,(H2,22,23,27,28)
• InChIKey: WPQXUSOUAUBFAR-UHFFFAOYSA-N
• XLogP: 3.50
• TPSA: 97.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	604.12
LogP ≤ 5	3.50
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-(3-bromophenyl)-4-methyl-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-(3-bromophenyl)-4-methyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]phenolate (CID 46924391) is 2,4-dibromo-6-[(E)-[[2-[[5-(3-bromophenyl)-4-methyl-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-(3-bromophenyl)-4-methyl-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-(3-bromophenyl)-4-methyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]phenolate is C[n+]1c(SCC(=O)N/N=C/c2cc(Br)cc(Br)c2[O-])n[nH]c1-c1cccc(Br)c1.

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

The InChIKey is WPQXUSOUAUBFAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14Br3N5O2S/c1-26-17(10-3-2-4-12(19)5-10)24-25-18(26)29-9-15(27)23-22-8-11-6-13(20)7-14(21)16(11)28/h2-8H,9H2,1H3,(H2,22,23,27,28).

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

2,4-dibromo-6-[(E)-[[2-[[5-(3-bromophenyl)-4-methyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]phenolate has a molecular weight of 604.12 g/mol, XLogP of 3.50, 6 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-(3-bromophenyl)-4-methyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]phenolate is sourced from PubChem (CID 46924391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).