2-[[4-cyclohexyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(3-nitrophenyl)methylideneamino]acetamide

C24H26N6O3S — CID 4299736

About 2-[[4-cyclohexyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(3-nitrophenyl)methylideneamino]acetamide

2-[[4-cyclohexyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(3-nitrophenyl)methylideneamino]acetamide (PubChem CID 4299736) has the molecular formula C24H26N6O3S and a molecular weight of 478.58 g/mol. Its IUPAC name is 2-[[4-cyclohexyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(3-nitrophenyl)methylideneamino]acetamide.

Molecular Properties

• Compound Name: 2-[[4-cyclohexyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(3-nitrophenyl)methylideneamino]acetamide
• PubChem CID: 4299736
• Molecular Formula: C24H26N6O3S
• Molecular Weight: 478.58 g/mol
• Exact Mass: 478.18
• IUPAC Name: 2-[[4-cyclohexyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(3-nitrophenyl)methylideneamino]acetamide
• SMILES: Cc1ccc(-c2nnc(SCC(=O)NN=Cc3cccc([N+](=O)[O-])c3)n2C2CCCCC2)cc1
• InChI: InChI=1S/C24H26N6O3S/c1-17-10-12-19(13-11-17)23-27-28-24(29(23)20-7-3-2-4-8-20)34-16-22(31)26-25-15-18-6-5-9-21(14-18)30(32)33/h5-6,9-15,20H,2-4,7-8,16H2,1H3,(H,26,31)
• InChIKey: DEKKSQHXANZQOR-UHFFFAOYSA-N
• XLogP: 4.91
• 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	478.58
LogP ≤ 5	4.91
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-cyclohexyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(3-nitrophenyl)methylideneamino]acetamide?

The IUPAC name of 2-[[4-cyclohexyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(3-nitrophenyl)methylideneamino]acetamide (CID 4299736) is 2-[[4-cyclohexyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(3-nitrophenyl)methylideneamino]acetamide.

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

The canonical SMILES for 2-[[4-cyclohexyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(3-nitrophenyl)methylideneamino]acetamide is Cc1ccc(-c2nnc(SCC(=O)NN=Cc3cccc([N+](=O)[O-])c3)n2C2CCCCC2)cc1.

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

The InChIKey is DEKKSQHXANZQOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N6O3S/c1-17-10-12-19(13-11-17)23-27-28-24(29(23)20-7-3-2-4-8-20)34-16-22(31)26-25-15-18-6-5-9-21(14-18)30(32)33/h5-6,9-15,20H,2-4,7-8,16H2,1H3,(H,26,31).

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

2-[[4-cyclohexyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(3-nitrophenyl)methylideneamino]acetamide has a molecular weight of 478.58 g/mol, XLogP of 4.91, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-cyclohexyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(3-nitrophenyl)methylideneamino]acetamide is sourced from PubChem (CID 4299736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).