4-[(E)-[[2-[[5-(4-tert-butylphenyl)-4-phenyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]-2-ethoxyphenolate

C29H31N5O3S — CID 46924591

About 4-[(E)-[[2-[[5-(4-tert-butylphenyl)-4-phenyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]-2-ethoxyphenolate

4-[(E)-[[2-[[5-(4-tert-butylphenyl)-4-phenyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]-2-ethoxyphenolate (PubChem CID 46924591) has the molecular formula C29H31N5O3S and a molecular weight of 529.67 g/mol. Its IUPAC name is 4-[(E)-[[2-[[5-(4-tert-butylphenyl)-4-phenyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]-2-ethoxyphenolate.

Molecular Properties

• Compound Name: 4-[(E)-[[2-[[5-(4-tert-butylphenyl)-4-phenyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]-2-ethoxyphenolate
• PubChem CID: 46924591
• Molecular Formula: C29H31N5O3S
• Molecular Weight: 529.67 g/mol
• Exact Mass: 529.21
• IUPAC Name: 4-[(E)-[[2-[[5-(4-tert-butylphenyl)-4-phenyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]-2-ethoxyphenolate
• SMILES: CCOc1cc(/C=N/NC(=O)CSc2n[nH]c(-c3ccc(C(C)(C)C)cc3)[n+]2-c2ccccc2)ccc1[O-]
• InChI: InChI=1S/C29H31N5O3S/c1-5-37-25-17-20(11-16-24(25)35)18-30-31-26(36)19-38-28-33-32-27(34(28)23-9-7-6-8-10-23)21-12-14-22(15-13-21)29(2,3)4/h6-18H,5,19H2,1-4H3,(H2,30,31,35,36)
• InChIKey: JMTWNMYZXWBPGZ-UHFFFAOYSA-N
• XLogP: 4.37
• TPSA: 106.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.67
LogP ≤ 5	4.37
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 4-[(E)-[[2-[[5-(4-tert-butylphenyl)-4-phenyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]-2-ethoxyphenolate?

The IUPAC name of 4-[(E)-[[2-[[5-(4-tert-butylphenyl)-4-phenyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]-2-ethoxyphenolate (CID 46924591) is 4-[(E)-[[2-[[5-(4-tert-butylphenyl)-4-phenyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]-2-ethoxyphenolate.

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

The canonical SMILES for 4-[(E)-[[2-[[5-(4-tert-butylphenyl)-4-phenyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]-2-ethoxyphenolate is CCOc1cc(/C=N/NC(=O)CSc2n[nH]c(-c3ccc(C(C)(C)C)cc3)[n+]2-c2ccccc2)ccc1[O-].

What is the InChIKey of 4-[(E)-[[2-[[5-(4-tert-butylphenyl)-4-phenyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]-2-ethoxyphenolate?

The InChIKey is JMTWNMYZXWBPGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N5O3S/c1-5-37-25-17-20(11-16-24(25)35)18-30-31-26(36)19-38-28-33-32-27(34(28)23-9-7-6-8-10-23)21-12-14-22(15-13-21)29(2,3)4/h6-18H,5,19H2,1-4H3,(H2,30,31,35,36).

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

4-[(E)-[[2-[[5-(4-tert-butylphenyl)-4-phenyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]-2-ethoxyphenolate has a molecular weight of 529.67 g/mol, XLogP of 4.37, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(E)-[[2-[[5-(4-tert-butylphenyl)-4-phenyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]-2-ethoxyphenolate is sourced from PubChem (CID 46924591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).