4-[(E)-[[2-[[4-(4-ethoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]benzoic acid

C26H23N5O4S — CID 6888352

About 4-[(E)-[[2-[[4-(4-ethoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]benzoic acid

4-[(E)-[[2-[[4-(4-ethoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]benzoic acid (PubChem CID 6888352) has the molecular formula C26H23N5O4S and a molecular weight of 501.57 g/mol. Its IUPAC name is 4-[(E)-[[2-[[4-(4-ethoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[(E)-[[2-[[4-(4-ethoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]benzoic acid
• PubChem CID: 6888352
• Molecular Formula: C26H23N5O4S
• Molecular Weight: 501.57 g/mol
• Exact Mass: 501.15
• IUPAC Name: 4-[(E)-[[2-[[4-(4-ethoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]benzoic acid
• SMILES: CCOc1ccc(-n2c(SCC(=O)N/N=C/c3ccc(C(=O)O)cc3)nnc2-c2ccccc2)cc1
• InChI: InChI=1S/C26H23N5O4S/c1-2-35-22-14-12-21(13-15-22)31-24(19-6-4-3-5-7-19)29-30-26(31)36-17-23(32)28-27-16-18-8-10-20(11-9-18)25(33)34/h3-16H,2,17H2,1H3,(H,28,32)(H,33,34)/b27-16+
• InChIKey: BHTBOVPLJHOQOZ-JVWAILMASA-N
• XLogP: 4.27
• TPSA: 118.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.57
LogP ≤ 5	4.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-[[2-[[4-(4-ethoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]benzoic acid?

The IUPAC name of 4-[(E)-[[2-[[4-(4-ethoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]benzoic acid (CID 6888352) is 4-[(E)-[[2-[[4-(4-ethoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]benzoic acid.

What is the SMILES notation for 4-[(E)-[[2-[[4-(4-ethoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]benzoic acid?

The canonical SMILES for 4-[(E)-[[2-[[4-(4-ethoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]benzoic acid is CCOc1ccc(-n2c(SCC(=O)N/N=C/c3ccc(C(=O)O)cc3)nnc2-c2ccccc2)cc1.

What is the InChIKey of 4-[(E)-[[2-[[4-(4-ethoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]benzoic acid?

The InChIKey is BHTBOVPLJHOQOZ-JVWAILMASA-N. The full InChI is InChI=1S/C26H23N5O4S/c1-2-35-22-14-12-21(13-15-22)31-24(19-6-4-3-5-7-19)29-30-26(31)36-17-23(32)28-27-16-18-8-10-20(11-9-18)25(33)34/h3-16H,2,17H2,1H3,(H,28,32)(H,33,34)/b27-16+.

What are the key properties of 4-[(E)-[[2-[[4-(4-ethoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]benzoic acid?

4-[(E)-[[2-[[4-(4-ethoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]benzoic acid has a molecular weight of 501.57 g/mol, XLogP of 4.27, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(E)-[[2-[[4-(4-ethoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]benzoic acid is sourced from PubChem (CID 6888352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).