N-heptan-2-yl-2-[[5-(2-methoxyphenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

C26H34N4O2S — CID 46829167

About N-heptan-2-yl-2-[[5-(2-methoxyphenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-heptan-2-yl-2-[[5-(2-methoxyphenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 46829167) has the molecular formula C26H34N4O2S and a molecular weight of 466.65 g/mol. Its IUPAC name is N-heptan-2-yl-2-[[5-(2-methoxyphenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-heptan-2-yl-2-[[5-(2-methoxyphenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
• PubChem CID: 46829167
• Molecular Formula: C26H34N4O2S
• Molecular Weight: 466.65 g/mol
• Exact Mass: 466.24
• IUPAC Name: N-heptan-2-yl-2-[[5-(2-methoxyphenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
• SMILES: CCCCCC(C)NC(=O)CSc1nnc(-c2ccccc2OC)n1CCc1ccccc1
• InChI: InChI=1S/C26H34N4O2S/c1-4-5-7-12-20(2)27-24(31)19-33-26-29-28-25(22-15-10-11-16-23(22)32-3)30(26)18-17-21-13-8-6-9-14-21/h6,8-11,13-16,20H,4-5,7,12,17-19H2,1-3H3,(H,27,31)
• InChIKey: GXYWEZMIUHCSBU-UHFFFAOYSA-N
• XLogP: 5.37
• TPSA: 69.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	466.65
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-heptan-2-yl-2-[[5-(2-methoxyphenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The IUPAC name of N-heptan-2-yl-2-[[5-(2-methoxyphenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 46829167) is N-heptan-2-yl-2-[[5-(2-methoxyphenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.

What is the SMILES notation for N-heptan-2-yl-2-[[5-(2-methoxyphenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The canonical SMILES for N-heptan-2-yl-2-[[5-(2-methoxyphenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is CCCCCC(C)NC(=O)CSc1nnc(-c2ccccc2OC)n1CCc1ccccc1.

What is the InChIKey of N-heptan-2-yl-2-[[5-(2-methoxyphenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The InChIKey is GXYWEZMIUHCSBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N4O2S/c1-4-5-7-12-20(2)27-24(31)19-33-26-29-28-25(22-15-10-11-16-23(22)32-3)30(26)18-17-21-13-8-6-9-14-21/h6,8-11,13-16,20H,4-5,7,12,17-19H2,1-3H3,(H,27,31).

What are the key properties of N-heptan-2-yl-2-[[5-(2-methoxyphenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?

N-heptan-2-yl-2-[[5-(2-methoxyphenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 466.65 g/mol, XLogP of 5.37, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-heptan-2-yl-2-[[5-(2-methoxyphenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 46829167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).