2-[[5,6-bis(furan-3-yl)-1,2,4-triazin-3-yl]sulfanyl]-1-(5-fluoro-1H-indol-3-yl)ethanone

C21H13FN4O3S — CID 6501391

IUPAC2-[[5,6-bis(furan-3-yl)-1,2,4-triazin-3-yl]sulfanyl]-1-(5-fluoro-1H-indol-3-yl)ethanone
SMILESO=C(CSc1nnc(-c2ccoc2)c(-c2ccoc2)n1)c1c[nH]c2ccc(F)cc12
InChIInChI=1S/C21H13FN4O3S/c22-14-1-2-17-15(7-14)16(8-23-17)18(27)11-30-21-24-19(12-3-5-28-9-12)20(25-26-21)13-4-6-29-10-13/h1-10,23H,11H2
InChIKeyMAZPTFMZPIFFLX-UHFFFAOYSA-N
MW420.43 g/mol
LogP4.99
Rot. Bonds6

About 2-[[5,6-bis(furan-3-yl)-1,2,4-triazin-3-yl]sulfanyl]-1-(5-fluoro-1H-indol-3-yl)ethanone

2-[[5,6-bis(furan-3-yl)-1,2,4-triazin-3-yl]sulfanyl]-1-(5-fluoro-1H-indol-3-yl)ethanone (PubChem CID 6501391) has the molecular formula C21H13FN4O3S and a molecular weight of 420.43 g/mol. Its IUPAC name is 2-[[5,6-bis(furan-3-yl)-1,2,4-triazin-3-yl]sulfanyl]-1-(5-fluoro-1H-indol-3-yl)ethanone.

Molecular Properties

Compound Name2-[[5,6-bis(furan-3-yl)-1,2,4-triazin-3-yl]sulfanyl]-1-(5-fluoro-1H-indol-3-yl)ethanone
PubChem CID6501391
Molecular FormulaC21H13FN4O3S
Molecular Weight420.43 g/mol
Exact Mass420.07
IUPAC Name2-[[5,6-bis(furan-3-yl)-1,2,4-triazin-3-yl]sulfanyl]-1-(5-fluoro-1H-indol-3-yl)ethanone
SMILESO=C(CSc1nnc(-c2ccoc2)c(-c2ccoc2)n1)c1c[nH]c2ccc(F)cc12
InChIInChI=1S/C21H13FN4O3S/c22-14-1-2-17-15(7-14)16(8-23-17)18(27)11-30-21-24-19(12-3-5-28-9-12)20(25-26-21)13-4-6-29-10-13/h1-10,23H,11H2
InChIKeyMAZPTFMZPIFFLX-UHFFFAOYSA-N
XLogP4.99
TPSA97.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.43
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[5,6-bis(furan-3-yl)-1,2,4-triazin-3-yl]sulfanyl]-1-(5-fluoro-1H-indol-3-yl)ethanone?
The IUPAC name of 2-[[5,6-bis(furan-3-yl)-1,2,4-triazin-3-yl]sulfanyl]-1-(5-fluoro-1H-indol-3-yl)ethanone (CID 6501391) is 2-[[5,6-bis(furan-3-yl)-1,2,4-triazin-3-yl]sulfanyl]-1-(5-fluoro-1H-indol-3-yl)ethanone.
What is the SMILES notation for 2-[[5,6-bis(furan-3-yl)-1,2,4-triazin-3-yl]sulfanyl]-1-(5-fluoro-1H-indol-3-yl)ethanone?
The canonical SMILES for 2-[[5,6-bis(furan-3-yl)-1,2,4-triazin-3-yl]sulfanyl]-1-(5-fluoro-1H-indol-3-yl)ethanone is O=C(CSc1nnc(-c2ccoc2)c(-c2ccoc2)n1)c1c[nH]c2ccc(F)cc12.
What is the InChIKey of 2-[[5,6-bis(furan-3-yl)-1,2,4-triazin-3-yl]sulfanyl]-1-(5-fluoro-1H-indol-3-yl)ethanone?
The InChIKey is MAZPTFMZPIFFLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13FN4O3S/c22-14-1-2-17-15(7-14)16(8-23-17)18(27)11-30-21-24-19(12-3-5-28-9-12)20(25-26-21)13-4-6-29-10-13/h1-10,23H,11H2.
What are the key properties of 2-[[5,6-bis(furan-3-yl)-1,2,4-triazin-3-yl]sulfanyl]-1-(5-fluoro-1H-indol-3-yl)ethanone?
2-[[5,6-bis(furan-3-yl)-1,2,4-triazin-3-yl]sulfanyl]-1-(5-fluoro-1H-indol-3-yl)ethanone has a molecular weight of 420.43 g/mol, XLogP of 4.99, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5,6-bis(furan-3-yl)-1,2,4-triazin-3-yl]sulfanyl]-1-(5-fluoro-1H-indol-3-yl)ethanone is sourced from PubChem (CID 6501391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).