1-[5-[3-[3-[[5-(3,4-difluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propyl]-3-azabicyclo[3.1.0]hexan-1-yl]-2-methoxyphenyl]ethanone

C26H28F2N4O2S — CID 59370185

About 1-[5-[3-[3-[[5-(3,4-difluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propyl]-3-azabicyclo[3.1.0]hexan-1-yl]-2-methoxyphenyl]ethanone

1-[5-[3-[3-[[5-(3,4-difluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propyl]-3-azabicyclo[3.1.0]hexan-1-yl]-2-methoxyphenyl]ethanone (PubChem CID 59370185) has the molecular formula C26H28F2N4O2S and a molecular weight of 498.60 g/mol. Its IUPAC name is 1-[5-[3-[3-[[5-(3,4-difluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propyl]-3-azabicyclo[3.1.0]hexan-1-yl]-2-methoxyphenyl]ethanone.

Molecular Properties

• Compound Name: 1-[5-[3-[3-[[5-(3,4-difluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propyl]-3-azabicyclo[3.1.0]hexan-1-yl]-2-methoxyphenyl]ethanone
• PubChem CID: 59370185
• Molecular Formula: C26H28F2N4O2S
• Molecular Weight: 498.60 g/mol
• Exact Mass: 498.19
• IUPAC Name: 1-[5-[3-[3-[[5-(3,4-difluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propyl]-3-azabicyclo[3.1.0]hexan-1-yl]-2-methoxyphenyl]ethanone
• SMILES: COc1ccc(C23CC2CN(CCCSc2nnc(-c4ccc(F)c(F)c4)n2C)C3)cc1C(C)=O
• InChI: InChI=1S/C26H28F2N4O2S/c1-16(33)20-12-18(6-8-23(20)34-3)26-13-19(26)14-32(15-26)9-4-10-35-25-30-29-24(31(25)2)17-5-7-21(27)22(28)11-17/h5-8,11-12,19H,4,9-10,13-15H2,1-3H3
• InChIKey: DBHVXGHVYLHGTG-UHFFFAOYSA-N
• XLogP: 4.73
• TPSA: 60.25 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	498.60
LogP ≤ 5	4.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[5-[3-[3-[[5-(3,4-difluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propyl]-3-azabicyclo[3.1.0]hexan-1-yl]-2-methoxyphenyl]ethanone?

The IUPAC name of 1-[5-[3-[3-[[5-(3,4-difluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propyl]-3-azabicyclo[3.1.0]hexan-1-yl]-2-methoxyphenyl]ethanone (CID 59370185) is 1-[5-[3-[3-[[5-(3,4-difluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propyl]-3-azabicyclo[3.1.0]hexan-1-yl]-2-methoxyphenyl]ethanone.

What is the SMILES notation for 1-[5-[3-[3-[[5-(3,4-difluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propyl]-3-azabicyclo[3.1.0]hexan-1-yl]-2-methoxyphenyl]ethanone?

The canonical SMILES for 1-[5-[3-[3-[[5-(3,4-difluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propyl]-3-azabicyclo[3.1.0]hexan-1-yl]-2-methoxyphenyl]ethanone is COc1ccc(C23CC2CN(CCCSc2nnc(-c4ccc(F)c(F)c4)n2C)C3)cc1C(C)=O.

What is the InChIKey of 1-[5-[3-[3-[[5-(3,4-difluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propyl]-3-azabicyclo[3.1.0]hexan-1-yl]-2-methoxyphenyl]ethanone?

The InChIKey is DBHVXGHVYLHGTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F2N4O2S/c1-16(33)20-12-18(6-8-23(20)34-3)26-13-19(26)14-32(15-26)9-4-10-35-25-30-29-24(31(25)2)17-5-7-21(27)22(28)11-17/h5-8,11-12,19H,4,9-10,13-15H2,1-3H3.

What are the key properties of 1-[5-[3-[3-[[5-(3,4-difluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propyl]-3-azabicyclo[3.1.0]hexan-1-yl]-2-methoxyphenyl]ethanone?

1-[5-[3-[3-[[5-(3,4-difluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propyl]-3-azabicyclo[3.1.0]hexan-1-yl]-2-methoxyphenyl]ethanone has a molecular weight of 498.60 g/mol, XLogP of 4.73, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[3-[3-[[5-(3,4-difluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propyl]-3-azabicyclo[3.1.0]hexan-1-yl]-2-methoxyphenyl]ethanone is sourced from PubChem (CID 59370185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).