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

C21H22N6O3S — CID 6110284

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

2-[[4-ethyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-1-(3-nitrophenyl)ethylideneamino]acetamide (PubChem CID 6110284) has the molecular formula C21H22N6O3S and a molecular weight of 438.51 g/mol. Its IUPAC name is 2-[[4-ethyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-1-(3-nitrophenyl)ethylideneamino]acetamide.

Molecular Properties

• Compound Name: 2-[[4-ethyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-1-(3-nitrophenyl)ethylideneamino]acetamide
• PubChem CID: 6110284
• Molecular Formula: C21H22N6O3S
• Molecular Weight: 438.51 g/mol
• Exact Mass: 438.15
• IUPAC Name: 2-[[4-ethyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-1-(3-nitrophenyl)ethylideneamino]acetamide
• SMILES: CCn1c(SCC(=O)N/N=C(/C)c2cccc([N+](=O)[O-])c2)nnc1-c1ccc(C)cc1
• InChI: InChI=1S/C21H22N6O3S/c1-4-26-20(16-10-8-14(2)9-11-16)24-25-21(26)31-13-19(28)23-22-15(3)17-6-5-7-18(12-17)27(29)30/h5-12H,4,13H2,1-3H3,(H,23,28)/b22-15-
• InChIKey: PZPBOPBANIQTSD-JCMHNJIXSA-N
• XLogP: 3.81
• TPSA: 115.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	438.51
LogP ≤ 5	3.81
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-[[4-ethyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-1-(3-nitrophenyl)ethylideneamino]acetamide?

The IUPAC name of 2-[[4-ethyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-1-(3-nitrophenyl)ethylideneamino]acetamide (CID 6110284) is 2-[[4-ethyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-1-(3-nitrophenyl)ethylideneamino]acetamide.

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

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

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

The InChIKey is PZPBOPBANIQTSD-JCMHNJIXSA-N. The full InChI is InChI=1S/C21H22N6O3S/c1-4-26-20(16-10-8-14(2)9-11-16)24-25-21(26)31-13-19(28)23-22-15(3)17-6-5-7-18(12-17)27(29)30/h5-12H,4,13H2,1-3H3,(H,23,28)/b22-15-.

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

2-[[4-ethyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-1-(3-nitrophenyl)ethylideneamino]acetamide has a molecular weight of 438.51 g/mol, XLogP of 3.81, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-ethyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-1-(3-nitrophenyl)ethylideneamino]acetamide is sourced from PubChem (CID 6110284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).