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

C24H28N6O3S — CID 25302390

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

2-[[5-(4-tert-butylphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-1-(3-nitrophenyl)ethylideneamino]acetamide (PubChem CID 25302390) has the molecular formula C24H28N6O3S and a molecular weight of 480.59 g/mol. Its IUPAC name is 2-[[5-(4-tert-butylphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-1-(3-nitrophenyl)ethylideneamino]acetamide.

Molecular Properties

• Compound Name: 2-[[5-(4-tert-butylphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-1-(3-nitrophenyl)ethylideneamino]acetamide
• PubChem CID: 25302390
• Molecular Formula: C24H28N6O3S
• Molecular Weight: 480.59 g/mol
• Exact Mass: 480.19
• IUPAC Name: 2-[[5-(4-tert-butylphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-1-(3-nitrophenyl)ethylideneamino]acetamide
• SMILES: CCn1c(SCC(=O)N/N=C(\C)c2cccc([N+](=O)[O-])c2)nnc1-c1ccc(C(C)(C)C)cc1
• InChI: InChI=1S/C24H28N6O3S/c1-6-29-22(17-10-12-19(13-11-17)24(3,4)5)27-28-23(29)34-15-21(31)26-25-16(2)18-8-7-9-20(14-18)30(32)33/h7-14H,6,15H2,1-5H3,(H,26,31)/b25-16+
• InChIKey: YUOAWQGQNIRWLN-PCLIKHOPSA-N
• XLogP: 4.80
• TPSA: 115.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	480.59
LogP ≤ 5	4.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', '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-(3-nitrophenyl)ethylideneamino]acetamide?

The IUPAC name of 2-[[5-(4-tert-butylphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-1-(3-nitrophenyl)ethylideneamino]acetamide (CID 25302390) is 2-[[5-(4-tert-butylphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-1-(3-nitrophenyl)ethylideneamino]acetamide.

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

The canonical SMILES for 2-[[5-(4-tert-butylphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-1-(3-nitrophenyl)ethylideneamino]acetamide is CCn1c(SCC(=O)N/N=C(\C)c2cccc([N+](=O)[O-])c2)nnc1-c1ccc(C(C)(C)C)cc1.

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

The InChIKey is YUOAWQGQNIRWLN-PCLIKHOPSA-N. The full InChI is InChI=1S/C24H28N6O3S/c1-6-29-22(17-10-12-19(13-11-17)24(3,4)5)27-28-23(29)34-15-21(31)26-25-16(2)18-8-7-9-20(14-18)30(32)33/h7-14H,6,15H2,1-5H3,(H,26,31)/b25-16+.

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

2-[[5-(4-tert-butylphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-1-(3-nitrophenyl)ethylideneamino]acetamide has a molecular weight of 480.59 g/mol, XLogP of 4.80, 8 rotatable bonds, 1 hydrogen bond donors, and 8 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-(3-nitrophenyl)ethylideneamino]acetamide is sourced from PubChem (CID 25302390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).