N-[2-(cyclohexen-1-yl)ethyl]-2-[[4-(2,4-difluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

C24H24F2N4OS — CID 3277302

About N-[2-(cyclohexen-1-yl)ethyl]-2-[[4-(2,4-difluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-[2-(cyclohexen-1-yl)ethyl]-2-[[4-(2,4-difluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 3277302) has the molecular formula C24H24F2N4OS and a molecular weight of 454.55 g/mol. Its IUPAC name is N-[2-(cyclohexen-1-yl)ethyl]-2-[[4-(2,4-difluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-[2-(cyclohexen-1-yl)ethyl]-2-[[4-(2,4-difluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
• PubChem CID: 3277302
• Molecular Formula: C24H24F2N4OS
• Molecular Weight: 454.55 g/mol
• Exact Mass: 454.16
• IUPAC Name: N-[2-(cyclohexen-1-yl)ethyl]-2-[[4-(2,4-difluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
• SMILES: O=C(CSc1nnc(-c2ccccc2)n1-c1ccc(F)cc1F)NCCC1=CCCCC1
• InChI: InChI=1S/C24H24F2N4OS/c25-19-11-12-21(20(26)15-19)30-23(18-9-5-2-6-10-18)28-29-24(30)32-16-22(31)27-14-13-17-7-3-1-4-8-17/h2,5-7,9-12,15H,1,3-4,8,13-14,16H2,(H,27,31)
• InChIKey: OEDYQVHHNFEESV-UHFFFAOYSA-N
• XLogP: 5.31
• TPSA: 59.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	454.55
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-2-[[4-(2,4-difluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 3277302) is N-[2-(cyclohexen-1-yl)ethyl]-2-[[4-(2,4-difluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

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

The canonical SMILES for N-[2-(cyclohexen-1-yl)ethyl]-2-[[4-(2,4-difluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is O=C(CSc1nnc(-c2ccccc2)n1-c1ccc(F)cc1F)NCCC1=CCCCC1.

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

The InChIKey is OEDYQVHHNFEESV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F2N4OS/c25-19-11-12-21(20(26)15-19)30-23(18-9-5-2-6-10-18)28-29-24(30)32-16-22(31)27-14-13-17-7-3-1-4-8-17/h2,5-7,9-12,15H,1,3-4,8,13-14,16H2,(H,27,31).

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

N-[2-(cyclohexen-1-yl)ethyl]-2-[[4-(2,4-difluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 454.55 g/mol, XLogP of 5.31, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(cyclohexen-1-yl)ethyl]-2-[[4-(2,4-difluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 3277302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).