1-[5-[(1R,5R)-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-hydroxyphenyl]ethanone

C25H26F2N4O2S — CID 66670970

About 1-[5-[(1R,5R)-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-hydroxyphenyl]ethanone

1-[5-[(1R,5R)-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-hydroxyphenyl]ethanone (PubChem CID 66670970) has the molecular formula C25H26F2N4O2S and a molecular weight of 484.57 g/mol. Its IUPAC name is 1-[5-[(1R,5R)-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-hydroxyphenyl]ethanone.

Molecular Properties

• Compound Name: 1-[5-[(1R,5R)-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-hydroxyphenyl]ethanone
• PubChem CID: 66670970
• Molecular Formula: C25H26F2N4O2S
• Molecular Weight: 484.57 g/mol
• Exact Mass: 484.17
• IUPAC Name: 1-[5-[(1R,5R)-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-hydroxyphenyl]ethanone
• SMILES: CC(=O)c1cc([C@@]23C[C@H]2CN(CCCSc2nnc(-c4ccc(F)c(F)c4)n2C)C3)ccc1O
• InChI: InChI=1S/C25H26F2N4O2S/c1-15(32)19-11-17(5-7-22(19)33)25-12-18(25)13-31(14-25)8-3-9-34-24-29-28-23(30(24)2)16-4-6-20(26)21(27)10-16/h4-7,10-11,18,33H,3,8-9,12-14H2,1-2H3/t18-,25-/m0/s1
• InChIKey: ZKGLMIMJGUYTID-BVZFJXPGSA-N
• XLogP: 4.42
• TPSA: 71.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	484.57
LogP ≤ 5	4.42
H-Bond Donors ≤ 5	1
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-[(1R,5R)-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-hydroxyphenyl]ethanone?

The IUPAC name of 1-[5-[(1R,5R)-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-hydroxyphenyl]ethanone (CID 66670970) is 1-[5-[(1R,5R)-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-hydroxyphenyl]ethanone.

What is the SMILES notation for 1-[5-[(1R,5R)-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-hydroxyphenyl]ethanone?

The canonical SMILES for 1-[5-[(1R,5R)-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-hydroxyphenyl]ethanone is CC(=O)c1cc([C@@]23C[C@H]2CN(CCCSc2nnc(-c4ccc(F)c(F)c4)n2C)C3)ccc1O.

What is the InChIKey of 1-[5-[(1R,5R)-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-hydroxyphenyl]ethanone?

The InChIKey is ZKGLMIMJGUYTID-BVZFJXPGSA-N. The full InChI is InChI=1S/C25H26F2N4O2S/c1-15(32)19-11-17(5-7-22(19)33)25-12-18(25)13-31(14-25)8-3-9-34-24-29-28-23(30(24)2)16-4-6-20(26)21(27)10-16/h4-7,10-11,18,33H,3,8-9,12-14H2,1-2H3/t18-,25-/m0/s1.

What are the key properties of 1-[5-[(1R,5R)-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-hydroxyphenyl]ethanone?

1-[5-[(1R,5R)-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-hydroxyphenyl]ethanone has a molecular weight of 484.57 g/mol, XLogP of 4.42, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[(1R,5R)-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-hydroxyphenyl]ethanone is sourced from PubChem (CID 66670970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).