2-[[5-[(4-ethoxyanilino)methyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide

C26H27N5O2S — CID 995075

About 2-[[5-[(4-ethoxyanilino)methyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide

2-[[5-[(4-ethoxyanilino)methyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide (PubChem CID 995075) has the molecular formula C26H27N5O2S and a molecular weight of 473.60 g/mol. Its IUPAC name is 2-[[5-[(4-ethoxyanilino)methyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide.

Molecular Properties

• Compound Name: 2-[[5-[(4-ethoxyanilino)methyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
• PubChem CID: 995075
• Molecular Formula: C26H27N5O2S
• Molecular Weight: 473.60 g/mol
• Exact Mass: 473.19
• IUPAC Name: 2-[[5-[(4-ethoxyanilino)methyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
• SMILES: CCOc1ccc(NCc2nnc(SCC(=O)Nc3ccccc3)n2-c2ccc(C)cc2)cc1
• InChI: InChI=1S/C26H27N5O2S/c1-3-33-23-15-11-20(12-16-23)27-17-24-29-30-26(31(24)22-13-9-19(2)10-14-22)34-18-25(32)28-21-7-5-4-6-8-21/h4-16,27H,3,17-18H2,1-2H3,(H,28,32)
• InChIKey: HUNSXHQDEUISMW-UHFFFAOYSA-N
• XLogP: 5.32
• TPSA: 81.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	473.60
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(4-ethoxyanilino)methyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide?

The IUPAC name of 2-[[5-[(4-ethoxyanilino)methyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide (CID 995075) is 2-[[5-[(4-ethoxyanilino)methyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide.

What is the SMILES notation for 2-[[5-[(4-ethoxyanilino)methyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide?

The canonical SMILES for 2-[[5-[(4-ethoxyanilino)methyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide is CCOc1ccc(NCc2nnc(SCC(=O)Nc3ccccc3)n2-c2ccc(C)cc2)cc1.

What is the InChIKey of 2-[[5-[(4-ethoxyanilino)methyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide?

The InChIKey is HUNSXHQDEUISMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N5O2S/c1-3-33-23-15-11-20(12-16-23)27-17-24-29-30-26(31(24)22-13-9-19(2)10-14-22)34-18-25(32)28-21-7-5-4-6-8-21/h4-16,27H,3,17-18H2,1-2H3,(H,28,32).

What are the key properties of 2-[[5-[(4-ethoxyanilino)methyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide?

2-[[5-[(4-ethoxyanilino)methyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide has a molecular weight of 473.60 g/mol, XLogP of 5.32, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-[(4-ethoxyanilino)methyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide is sourced from PubChem (CID 995075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).