2-[[4-amino-5-(3-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]ethanone

C23H20FN5O3S — CID 4781677

About 2-[[4-amino-5-(3-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]ethanone

2-[[4-amino-5-(3-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]ethanone (PubChem CID 4781677) has the molecular formula C23H20FN5O3S and a molecular weight of 465.51 g/mol. Its IUPAC name is 2-[[4-amino-5-(3-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]ethanone.

Molecular Properties

• Compound Name: 2-[[4-amino-5-(3-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]ethanone
• PubChem CID: 4781677
• Molecular Formula: C23H20FN5O3S
• Molecular Weight: 465.51 g/mol
• Exact Mass: 465.13
• IUPAC Name: 2-[[4-amino-5-(3-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]ethanone
• SMILES: Cc1cc(C(=O)CSc2nnc(-c3cccc(F)c3)n2N)c(C)n1-c1ccc2c(c1)OCO2
• InChI: InChI=1S/C23H20FN5O3S/c1-13-8-18(14(2)28(13)17-6-7-20-21(10-17)32-12-31-20)19(30)11-33-23-27-26-22(29(23)25)15-4-3-5-16(24)9-15/h3-10H,11-12,25H2,1-2H3
• InChIKey: BEXRHKRAYDYRLD-UHFFFAOYSA-N
• XLogP: 3.91
• TPSA: 97.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	465.51
LogP ≤ 5	3.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[4-amino-5-(3-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]ethanone?

The IUPAC name of 2-[[4-amino-5-(3-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]ethanone (CID 4781677) is 2-[[4-amino-5-(3-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]ethanone.

What is the SMILES notation for 2-[[4-amino-5-(3-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]ethanone?

The canonical SMILES for 2-[[4-amino-5-(3-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]ethanone is Cc1cc(C(=O)CSc2nnc(-c3cccc(F)c3)n2N)c(C)n1-c1ccc2c(c1)OCO2.

What is the InChIKey of 2-[[4-amino-5-(3-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]ethanone?

The InChIKey is BEXRHKRAYDYRLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20FN5O3S/c1-13-8-18(14(2)28(13)17-6-7-20-21(10-17)32-12-31-20)19(30)11-33-23-27-26-22(29(23)25)15-4-3-5-16(24)9-15/h3-10H,11-12,25H2,1-2H3.

What are the key properties of 2-[[4-amino-5-(3-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]ethanone?

2-[[4-amino-5-(3-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]ethanone has a molecular weight of 465.51 g/mol, XLogP of 3.91, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-amino-5-(3-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]ethanone is sourced from PubChem (CID 4781677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).