2-[[4-benzyl-5-[(3,4-dimethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(4-nitrophenyl)ethanone

C26H24N4O4S — CID 1300452

About 2-[[4-benzyl-5-[(3,4-dimethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(4-nitrophenyl)ethanone

2-[[4-benzyl-5-[(3,4-dimethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(4-nitrophenyl)ethanone (PubChem CID 1300452) has the molecular formula C26H24N4O4S and a molecular weight of 488.57 g/mol. Its IUPAC name is 2-[[4-benzyl-5-[(3,4-dimethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(4-nitrophenyl)ethanone.

Molecular Properties

• Compound Name: 2-[[4-benzyl-5-[(3,4-dimethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(4-nitrophenyl)ethanone
• PubChem CID: 1300452
• Molecular Formula: C26H24N4O4S
• Molecular Weight: 488.57 g/mol
• Exact Mass: 488.15
• IUPAC Name: 2-[[4-benzyl-5-[(3,4-dimethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(4-nitrophenyl)ethanone
• SMILES: Cc1ccc(OCc2nnc(SCC(=O)c3ccc([N+](=O)[O-])cc3)n2Cc2ccccc2)cc1C
• InChI: InChI=1S/C26H24N4O4S/c1-18-8-13-23(14-19(18)2)34-16-25-27-28-26(29(25)15-20-6-4-3-5-7-20)35-17-24(31)21-9-11-22(12-10-21)30(32)33/h3-14H,15-17H2,1-2H3
• InChIKey: NSVWZWFANHTSKQ-UHFFFAOYSA-N
• XLogP: 5.41
• TPSA: 100.15 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	488.57
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'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-benzyl-5-[(3,4-dimethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(4-nitrophenyl)ethanone?

The IUPAC name of 2-[[4-benzyl-5-[(3,4-dimethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(4-nitrophenyl)ethanone (CID 1300452) is 2-[[4-benzyl-5-[(3,4-dimethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(4-nitrophenyl)ethanone.

What is the SMILES notation for 2-[[4-benzyl-5-[(3,4-dimethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(4-nitrophenyl)ethanone?

The canonical SMILES for 2-[[4-benzyl-5-[(3,4-dimethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(4-nitrophenyl)ethanone is Cc1ccc(OCc2nnc(SCC(=O)c3ccc([N+](=O)[O-])cc3)n2Cc2ccccc2)cc1C.

What is the InChIKey of 2-[[4-benzyl-5-[(3,4-dimethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(4-nitrophenyl)ethanone?

The InChIKey is NSVWZWFANHTSKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N4O4S/c1-18-8-13-23(14-19(18)2)34-16-25-27-28-26(29(25)15-20-6-4-3-5-7-20)35-17-24(31)21-9-11-22(12-10-21)30(32)33/h3-14H,15-17H2,1-2H3.

What are the key properties of 2-[[4-benzyl-5-[(3,4-dimethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(4-nitrophenyl)ethanone?

2-[[4-benzyl-5-[(3,4-dimethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(4-nitrophenyl)ethanone has a molecular weight of 488.57 g/mol, XLogP of 5.41, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-benzyl-5-[(3,4-dimethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(4-nitrophenyl)ethanone is sourced from PubChem (CID 1300452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).