2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-[[2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]ethyl]acetamide

C22H22N8O2S2 — CID 16529726

About 2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-[[2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]ethyl]acetamide

2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-[[2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]ethyl]acetamide (PubChem CID 16529726) has the molecular formula C22H22N8O2S2 and a molecular weight of 494.61 g/mol. Its IUPAC name is 2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-[[2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]ethyl]acetamide.

Molecular Properties

• Compound Name: 2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-[[2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]ethyl]acetamide
• PubChem CID: 16529726
• Molecular Formula: C22H22N8O2S2
• Molecular Weight: 494.61 g/mol
• Exact Mass: 494.13
• IUPAC Name: 2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-[[2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]ethyl]acetamide
• SMILES: O=C(CSc1nncn1-c1ccccc1)NCCNC(=O)CSc1nncn1-c1ccccc1
• InChI: InChI=1S/C22H22N8O2S2/c31-19(13-33-21-27-25-15-29(21)17-7-3-1-4-8-17)23-11-12-24-20(32)14-34-22-28-26-16-30(22)18-9-5-2-6-10-18/h1-10,15-16H,11-14H2,(H,23,31)(H,24,32)
• InChIKey: IKWHTFFHVCDIGC-UHFFFAOYSA-N
• XLogP: 1.96
• TPSA: 119.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	494.61
LogP ≤ 5	1.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-[[2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]ethyl]acetamide?

The IUPAC name of 2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-[[2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]ethyl]acetamide (CID 16529726) is 2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-[[2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]ethyl]acetamide.

What is the SMILES notation for 2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-[[2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]ethyl]acetamide?

The canonical SMILES for 2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-[[2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]ethyl]acetamide is O=C(CSc1nncn1-c1ccccc1)NCCNC(=O)CSc1nncn1-c1ccccc1.

What is the InChIKey of 2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-[[2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]ethyl]acetamide?

The InChIKey is IKWHTFFHVCDIGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N8O2S2/c31-19(13-33-21-27-25-15-29(21)17-7-3-1-4-8-17)23-11-12-24-20(32)14-34-22-28-26-16-30(22)18-9-5-2-6-10-18/h1-10,15-16H,11-14H2,(H,23,31)(H,24,32).

What are the key properties of 2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-[[2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]ethyl]acetamide?

2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-[[2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]ethyl]acetamide has a molecular weight of 494.61 g/mol, XLogP of 1.96, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-[[2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]ethyl]acetamide is sourced from PubChem (CID 16529726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).