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

C22H24N6O5S — CID 3524049

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

2-[[5-(3,4-dimethoxyphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(3-nitrophenyl)ethylideneamino]acetamide (PubChem CID 3524049) has the molecular formula C22H24N6O5S and a molecular weight of 484.54 g/mol. Its IUPAC name is 2-[[5-(3,4-dimethoxyphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(3-nitrophenyl)ethylideneamino]acetamide.

Molecular Properties

• Compound Name: 2-[[5-(3,4-dimethoxyphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(3-nitrophenyl)ethylideneamino]acetamide
• PubChem CID: 3524049
• Molecular Formula: C22H24N6O5S
• Molecular Weight: 484.54 g/mol
• Exact Mass: 484.15
• IUPAC Name: 2-[[5-(3,4-dimethoxyphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(3-nitrophenyl)ethylideneamino]acetamide
• SMILES: CCn1c(SCC(=O)NN=C(C)c2cccc([N+](=O)[O-])c2)nnc1-c1ccc(OC)c(OC)c1
• InChI: InChI=1S/C22H24N6O5S/c1-5-27-21(16-9-10-18(32-3)19(12-16)33-4)25-26-22(27)34-13-20(29)24-23-14(2)15-7-6-8-17(11-15)28(30)31/h6-12H,5,13H2,1-4H3,(H,24,29)
• InChIKey: ASLXCYBZCYNMNU-UHFFFAOYSA-N
• XLogP: 3.52
• TPSA: 133.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	484.54
LogP ≤ 5	3.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

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-(3,4-dimethoxyphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(3-nitrophenyl)ethylideneamino]acetamide?

The IUPAC name of 2-[[5-(3,4-dimethoxyphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(3-nitrophenyl)ethylideneamino]acetamide (CID 3524049) is 2-[[5-(3,4-dimethoxyphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(3-nitrophenyl)ethylideneamino]acetamide.

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

The canonical SMILES for 2-[[5-(3,4-dimethoxyphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(3-nitrophenyl)ethylideneamino]acetamide is CCn1c(SCC(=O)NN=C(C)c2cccc([N+](=O)[O-])c2)nnc1-c1ccc(OC)c(OC)c1.

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

The InChIKey is ASLXCYBZCYNMNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N6O5S/c1-5-27-21(16-9-10-18(32-3)19(12-16)33-4)25-26-22(27)34-13-20(29)24-23-14(2)15-7-6-8-17(11-15)28(30)31/h6-12H,5,13H2,1-4H3,(H,24,29).

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

2-[[5-(3,4-dimethoxyphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(3-nitrophenyl)ethylideneamino]acetamide has a molecular weight of 484.54 g/mol, XLogP of 3.52, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-(3,4-dimethoxyphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(3-nitrophenyl)ethylideneamino]acetamide is sourced from PubChem (CID 3524049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).