2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[1-[3-methoxy-4-(2-methoxyethoxy)phenyl]ethyl]acetamide

C25H32N4O4S — CID 55797837

About 2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[1-[3-methoxy-4-(2-methoxyethoxy)phenyl]ethyl]acetamide

2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[1-[3-methoxy-4-(2-methoxyethoxy)phenyl]ethyl]acetamide (PubChem CID 55797837) has the molecular formula C25H32N4O4S and a molecular weight of 484.62 g/mol. Its IUPAC name is 2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[1-[3-methoxy-4-(2-methoxyethoxy)phenyl]ethyl]acetamide.

Molecular Properties

• Compound Name: 2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[1-[3-methoxy-4-(2-methoxyethoxy)phenyl]ethyl]acetamide
• PubChem CID: 55797837
• Molecular Formula: C25H32N4O4S
• Molecular Weight: 484.62 g/mol
• Exact Mass: 484.21
• IUPAC Name: 2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[1-[3-methoxy-4-(2-methoxyethoxy)phenyl]ethyl]acetamide
• SMILES: CCn1c(SCC(=O)NC(C)c2ccc(OCCOC)c(OC)c2)nnc1-c1ccccc1C
• InChI: InChI=1S/C25H32N4O4S/c1-6-29-24(20-10-8-7-9-17(20)2)27-28-25(29)34-16-23(30)26-18(3)19-11-12-21(22(15-19)32-5)33-14-13-31-4/h7-12,15,18H,6,13-14,16H2,1-5H3,(H,26,30)
• InChIKey: QNNCIWMFWLNHHE-UHFFFAOYSA-N
• XLogP: 4.28
• TPSA: 87.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	484.62
LogP ≤ 5	4.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[1-[3-methoxy-4-(2-methoxyethoxy)phenyl]ethyl]acetamide?

The IUPAC name of 2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[1-[3-methoxy-4-(2-methoxyethoxy)phenyl]ethyl]acetamide (CID 55797837) is 2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[1-[3-methoxy-4-(2-methoxyethoxy)phenyl]ethyl]acetamide.

What is the SMILES notation for 2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[1-[3-methoxy-4-(2-methoxyethoxy)phenyl]ethyl]acetamide?

The canonical SMILES for 2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[1-[3-methoxy-4-(2-methoxyethoxy)phenyl]ethyl]acetamide is CCn1c(SCC(=O)NC(C)c2ccc(OCCOC)c(OC)c2)nnc1-c1ccccc1C.

What is the InChIKey of 2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[1-[3-methoxy-4-(2-methoxyethoxy)phenyl]ethyl]acetamide?

The InChIKey is QNNCIWMFWLNHHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N4O4S/c1-6-29-24(20-10-8-7-9-17(20)2)27-28-25(29)34-16-23(30)26-18(3)19-11-12-21(22(15-19)32-5)33-14-13-31-4/h7-12,15,18H,6,13-14,16H2,1-5H3,(H,26,30).

What are the key properties of 2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[1-[3-methoxy-4-(2-methoxyethoxy)phenyl]ethyl]acetamide?

2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[1-[3-methoxy-4-(2-methoxyethoxy)phenyl]ethyl]acetamide has a molecular weight of 484.62 g/mol, XLogP of 4.28, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[1-[3-methoxy-4-(2-methoxyethoxy)phenyl]ethyl]acetamide is sourced from PubChem (CID 55797837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).