2-[[5-(4-tert-butylphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-1-(4-hydroxyphenyl)propylideneamino]acetamide

C25H31N5O2S — CID 135558920

About 2-[[5-(4-tert-butylphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-1-(4-hydroxyphenyl)propylideneamino]acetamide

2-[[5-(4-tert-butylphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-1-(4-hydroxyphenyl)propylideneamino]acetamide (PubChem CID 135558920) has the molecular formula C25H31N5O2S and a molecular weight of 465.62 g/mol. Its IUPAC name is 2-[[5-(4-tert-butylphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-1-(4-hydroxyphenyl)propylideneamino]acetamide.

Molecular Properties

• Compound Name: 2-[[5-(4-tert-butylphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-1-(4-hydroxyphenyl)propylideneamino]acetamide
• PubChem CID: 135558920
• Molecular Formula: C25H31N5O2S
• Molecular Weight: 465.62 g/mol
• Exact Mass: 465.22
• IUPAC Name: 2-[[5-(4-tert-butylphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-1-(4-hydroxyphenyl)propylideneamino]acetamide
• SMILES: CC/C(=N\NC(=O)CSc1nnc(-c2ccc(C(C)(C)C)cc2)n1CC)c1ccc(O)cc1
• InChI: InChI=1S/C25H31N5O2S/c1-6-21(17-10-14-20(31)15-11-17)26-27-22(32)16-33-24-29-28-23(30(24)7-2)18-8-12-19(13-9-18)25(3,4)5/h8-15,31H,6-7,16H2,1-5H3,(H,27,32)/b26-21+
• InChIKey: GFDMTQQTKMOLRH-YYADALCUSA-N
• XLogP: 4.99
• TPSA: 92.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	465.62
LogP ≤ 5	4.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'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 2-[[5-(4-tert-butylphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-1-(4-hydroxyphenyl)propylideneamino]acetamide?

The IUPAC name of 2-[[5-(4-tert-butylphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-1-(4-hydroxyphenyl)propylideneamino]acetamide (CID 135558920) is 2-[[5-(4-tert-butylphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-1-(4-hydroxyphenyl)propylideneamino]acetamide.

What is the SMILES notation for 2-[[5-(4-tert-butylphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-1-(4-hydroxyphenyl)propylideneamino]acetamide?

The canonical SMILES for 2-[[5-(4-tert-butylphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-1-(4-hydroxyphenyl)propylideneamino]acetamide is CC/C(=N\NC(=O)CSc1nnc(-c2ccc(C(C)(C)C)cc2)n1CC)c1ccc(O)cc1.

What is the InChIKey of 2-[[5-(4-tert-butylphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-1-(4-hydroxyphenyl)propylideneamino]acetamide?

The InChIKey is GFDMTQQTKMOLRH-YYADALCUSA-N. The full InChI is InChI=1S/C25H31N5O2S/c1-6-21(17-10-14-20(31)15-11-17)26-27-22(32)16-33-24-29-28-23(30(24)7-2)18-8-12-19(13-9-18)25(3,4)5/h8-15,31H,6-7,16H2,1-5H3,(H,27,32)/b26-21+.

What are the key properties of 2-[[5-(4-tert-butylphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-1-(4-hydroxyphenyl)propylideneamino]acetamide?

2-[[5-(4-tert-butylphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-1-(4-hydroxyphenyl)propylideneamino]acetamide has a molecular weight of 465.62 g/mol, XLogP of 4.99, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-(4-tert-butylphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-1-(4-hydroxyphenyl)propylideneamino]acetamide is sourced from PubChem (CID 135558920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).