N-[(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-2-[[4-(4-ethoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

C33H39N5O3S — CID 3419860

About N-[(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-2-[[4-(4-ethoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-[(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-2-[[4-(4-ethoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 3419860) has the molecular formula C33H39N5O3S and a molecular weight of 585.77 g/mol. Its IUPAC name is N-[(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-2-[[4-(4-ethoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-[(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-2-[[4-(4-ethoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
• PubChem CID: 3419860
• Molecular Formula: C33H39N5O3S
• Molecular Weight: 585.77 g/mol
• Exact Mass: 585.28
• IUPAC Name: N-[(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-2-[[4-(4-ethoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
• SMILES: CCOc1ccc(-n2c(SCC(=O)NN=Cc3cc(C(C)(C)C)c(O)c(C(C)(C)C)c3)nnc2-c2ccccc2)cc1
• InChI: InChI=1S/C33H39N5O3S/c1-8-41-25-16-14-24(15-17-25)38-30(23-12-10-9-11-13-23)36-37-31(38)42-21-28(39)35-34-20-22-18-26(32(2,3)4)29(40)27(19-22)33(5,6)7/h9-20,40H,8,21H2,1-7H3,(H,35,39)
• InChIKey: QWHYSAJUZDFSGV-UHFFFAOYSA-N
• XLogP: 6.88
• TPSA: 101.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.77
LogP ≤ 5	6.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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 N-[(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-2-[[4-(4-ethoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The IUPAC name of N-[(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-2-[[4-(4-ethoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 3419860) is N-[(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-2-[[4-(4-ethoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

What is the SMILES notation for N-[(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-2-[[4-(4-ethoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The canonical SMILES for N-[(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-2-[[4-(4-ethoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is CCOc1ccc(-n2c(SCC(=O)NN=Cc3cc(C(C)(C)C)c(O)c(C(C)(C)C)c3)nnc2-c2ccccc2)cc1.

What is the InChIKey of N-[(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-2-[[4-(4-ethoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The InChIKey is QWHYSAJUZDFSGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39N5O3S/c1-8-41-25-16-14-24(15-17-25)38-30(23-12-10-9-11-13-23)36-37-31(38)42-21-28(39)35-34-20-22-18-26(32(2,3)4)29(40)27(19-22)33(5,6)7/h9-20,40H,8,21H2,1-7H3,(H,35,39).

What are the key properties of N-[(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-2-[[4-(4-ethoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?

N-[(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-2-[[4-(4-ethoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 585.77 g/mol, XLogP of 6.88, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-2-[[4-(4-ethoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 3419860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).