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

C27H27N5O4S — CID 53367549

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

2-ethoxy-6-[(E)-[[2-[[4-(4-ethoxyphenyl)-5-phenyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]phenolate (PubChem CID 53367549) has the molecular formula C27H27N5O4S and a molecular weight of 517.61 g/mol. Its IUPAC name is 2-ethoxy-6-[(E)-[[2-[[4-(4-ethoxyphenyl)-5-phenyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]phenolate.

Molecular Properties

• Compound Name: 2-ethoxy-6-[(E)-[[2-[[4-(4-ethoxyphenyl)-5-phenyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]phenolate
• PubChem CID: 53367549
• Molecular Formula: C27H27N5O4S
• Molecular Weight: 517.61 g/mol
• Exact Mass: 517.18
• IUPAC Name: 2-ethoxy-6-[(E)-[[2-[[4-(4-ethoxyphenyl)-5-phenyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]phenolate
• SMILES: CCOc1ccc(-[n+]2c(SCC(=O)N/N=C/c3cccc(OCC)c3[O-])n[nH]c2-c2ccccc2)cc1
• InChI: InChI=1S/C27H27N5O4S/c1-3-35-22-15-13-21(14-16-22)32-26(19-9-6-5-7-10-19)30-31-27(32)37-18-24(33)29-28-17-20-11-8-12-23(25(20)34)36-4-2/h5-17H,3-4,18H2,1-2H3,(H2,28,29,33,34)
• InChIKey: QNRJBTGGMDKUMB-UHFFFAOYSA-N
• XLogP: 3.47
• TPSA: 115.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.61
LogP ≤ 5	3.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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-ethoxy-6-[(E)-[[2-[[4-(4-ethoxyphenyl)-5-phenyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]phenolate?

The IUPAC name of 2-ethoxy-6-[(E)-[[2-[[4-(4-ethoxyphenyl)-5-phenyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]phenolate (CID 53367549) is 2-ethoxy-6-[(E)-[[2-[[4-(4-ethoxyphenyl)-5-phenyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]phenolate.

What is the SMILES notation for 2-ethoxy-6-[(E)-[[2-[[4-(4-ethoxyphenyl)-5-phenyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]phenolate?

The canonical SMILES for 2-ethoxy-6-[(E)-[[2-[[4-(4-ethoxyphenyl)-5-phenyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]phenolate is CCOc1ccc(-[n+]2c(SCC(=O)N/N=C/c3cccc(OCC)c3[O-])n[nH]c2-c2ccccc2)cc1.

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

The InChIKey is QNRJBTGGMDKUMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N5O4S/c1-3-35-22-15-13-21(14-16-22)32-26(19-9-6-5-7-10-19)30-31-27(32)37-18-24(33)29-28-17-20-11-8-12-23(25(20)34)36-4-2/h5-17H,3-4,18H2,1-2H3,(H2,28,29,33,34).

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

2-ethoxy-6-[(E)-[[2-[[4-(4-ethoxyphenyl)-5-phenyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]phenolate has a molecular weight of 517.61 g/mol, XLogP of 3.47, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-ethoxy-6-[(E)-[[2-[[4-(4-ethoxyphenyl)-5-phenyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]phenolate is sourced from PubChem (CID 53367549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).