1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[4-[(2-fluorophenyl)methyl]-[1,2,4]triazolo[4,3-a]benzimidazol-1-yl]sulfanyl]ethanone

C25H19FN4O3S — CID 3226331

IUPAC1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[4-[(2-fluorophenyl)methyl]-[1,2,4]triazolo[4,3-a]benzimidazol-1-yl]sulfanyl]ethanone
SMILESO=C(CSc1nnc2n(Cc3ccccc3F)c3ccccc3n12)c1ccc2c(c1)OCCO2
InChIInChI=1S/C25H19FN4O3S/c26-18-6-2-1-5-17(18)14-29-19-7-3-4-8-20(19)30-24(29)27-28-25(30)34-15-21(31)16-9-10-22-23(13-16)33-12-11-32-22/h1-10,13H,11-12,14-15H2
InChIKeyYIOMIXWFYXRIAQ-UHFFFAOYSA-N
MW474.52 g/mol
LogP4.62
Rot. Bonds6

About 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[4-[(2-fluorophenyl)methyl]-[1,2,4]triazolo[4,3-a]benzimidazol-1-yl]sulfanyl]ethanone

1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[4-[(2-fluorophenyl)methyl]-[1,2,4]triazolo[4,3-a]benzimidazol-1-yl]sulfanyl]ethanone (PubChem CID 3226331) has the molecular formula C25H19FN4O3S and a molecular weight of 474.52 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[4-[(2-fluorophenyl)methyl]-[1,2,4]triazolo[4,3-a]benzimidazol-1-yl]sulfanyl]ethanone.

Molecular Properties

Compound Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[4-[(2-fluorophenyl)methyl]-[1,2,4]triazolo[4,3-a]benzimidazol-1-yl]sulfanyl]ethanone
PubChem CID3226331
Molecular FormulaC25H19FN4O3S
Molecular Weight474.52 g/mol
Exact Mass474.12
IUPAC Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[4-[(2-fluorophenyl)methyl]-[1,2,4]triazolo[4,3-a]benzimidazol-1-yl]sulfanyl]ethanone
SMILESO=C(CSc1nnc2n(Cc3ccccc3F)c3ccccc3n12)c1ccc2c(c1)OCCO2
InChIInChI=1S/C25H19FN4O3S/c26-18-6-2-1-5-17(18)14-29-19-7-3-4-8-20(19)30-24(29)27-28-25(30)34-15-21(31)16-9-10-22-23(13-16)33-12-11-32-22/h1-10,13H,11-12,14-15H2
InChIKeyYIOMIXWFYXRIAQ-UHFFFAOYSA-N
XLogP4.62
TPSA70.65 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.52
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[4-[(2-fluorophenyl)methyl]-[1,2,4]triazolo[4,3-a]benzimidazol-1-yl]sulfanyl]ethanone?
The IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[4-[(2-fluorophenyl)methyl]-[1,2,4]triazolo[4,3-a]benzimidazol-1-yl]sulfanyl]ethanone (CID 3226331) is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[4-[(2-fluorophenyl)methyl]-[1,2,4]triazolo[4,3-a]benzimidazol-1-yl]sulfanyl]ethanone.
What is the SMILES notation for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[4-[(2-fluorophenyl)methyl]-[1,2,4]triazolo[4,3-a]benzimidazol-1-yl]sulfanyl]ethanone?
The canonical SMILES for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[4-[(2-fluorophenyl)methyl]-[1,2,4]triazolo[4,3-a]benzimidazol-1-yl]sulfanyl]ethanone is O=C(CSc1nnc2n(Cc3ccccc3F)c3ccccc3n12)c1ccc2c(c1)OCCO2.
What is the InChIKey of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[4-[(2-fluorophenyl)methyl]-[1,2,4]triazolo[4,3-a]benzimidazol-1-yl]sulfanyl]ethanone?
The InChIKey is YIOMIXWFYXRIAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19FN4O3S/c26-18-6-2-1-5-17(18)14-29-19-7-3-4-8-20(19)30-24(29)27-28-25(30)34-15-21(31)16-9-10-22-23(13-16)33-12-11-32-22/h1-10,13H,11-12,14-15H2.
What are the key properties of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[4-[(2-fluorophenyl)methyl]-[1,2,4]triazolo[4,3-a]benzimidazol-1-yl]sulfanyl]ethanone?
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[4-[(2-fluorophenyl)methyl]-[1,2,4]triazolo[4,3-a]benzimidazol-1-yl]sulfanyl]ethanone has a molecular weight of 474.52 g/mol, XLogP of 4.62, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[4-[(2-fluorophenyl)methyl]-[1,2,4]triazolo[4,3-a]benzimidazol-1-yl]sulfanyl]ethanone is sourced from PubChem (CID 3226331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).