2-[[5,6-bis(furan-2-yl)-1,2,4-triazin-3-yl]sulfanyl]-N-(2-bromo-4,6-difluorophenyl)acetamide

C19H11BrF2N4O3S — CID 5293192

IUPAC2-[[5,6-bis(furan-2-yl)-1,2,4-triazin-3-yl]sulfanyl]-N-(2-bromo-4,6-difluorophenyl)acetamide
SMILESO=C(CSc1nnc(-c2ccco2)c(-c2ccco2)n1)Nc1c(F)cc(F)cc1Br
InChIInChI=1S/C19H11BrF2N4O3S/c20-11-7-10(21)8-12(22)16(11)23-15(27)9-30-19-24-17(13-3-1-5-28-13)18(25-26-19)14-4-2-6-29-14/h1-8H,9H2,(H,23,27)
InChIKeyGTOJHDOMTUFEDK-UHFFFAOYSA-N
MW493.29 g/mol
LogP5.16
Rot. Bonds6

About 2-[[5,6-bis(furan-2-yl)-1,2,4-triazin-3-yl]sulfanyl]-N-(2-bromo-4,6-difluorophenyl)acetamide

2-[[5,6-bis(furan-2-yl)-1,2,4-triazin-3-yl]sulfanyl]-N-(2-bromo-4,6-difluorophenyl)acetamide (PubChem CID 5293192) has the molecular formula C19H11BrF2N4O3S and a molecular weight of 493.29 g/mol. Its IUPAC name is 2-[[5,6-bis(furan-2-yl)-1,2,4-triazin-3-yl]sulfanyl]-N-(2-bromo-4,6-difluorophenyl)acetamide.

Molecular Properties

Compound Name2-[[5,6-bis(furan-2-yl)-1,2,4-triazin-3-yl]sulfanyl]-N-(2-bromo-4,6-difluorophenyl)acetamide
PubChem CID5293192
Molecular FormulaC19H11BrF2N4O3S
Molecular Weight493.29 g/mol
Exact Mass491.97
IUPAC Name2-[[5,6-bis(furan-2-yl)-1,2,4-triazin-3-yl]sulfanyl]-N-(2-bromo-4,6-difluorophenyl)acetamide
SMILESO=C(CSc1nnc(-c2ccco2)c(-c2ccco2)n1)Nc1c(F)cc(F)cc1Br
InChIInChI=1S/C19H11BrF2N4O3S/c20-11-7-10(21)8-12(22)16(11)23-15(27)9-30-19-24-17(13-3-1-5-28-13)18(25-26-19)14-4-2-6-29-14/h1-8H,9H2,(H,23,27)
InChIKeyGTOJHDOMTUFEDK-UHFFFAOYSA-N
XLogP5.16
TPSA94.05 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.29
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_thio_6_furan(4)', 'substructure': 'N/A'}

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Related Compounds

2-[[5,6-bis(furan-2-yl)-1,2,4-triazin-3-yl]sulfanyl]-N-(3-fluorophenyl)acetamide
CID 6404294
2-[[5,6-bis(furan-2-yl)-1,2,4-triazin-3-yl]sulfanyl]-N-methylacetamide
CID 6404295
2-[[5,6-bis(furan-2-yl)-1,2,4-triazin-3-yl]sulfanyl]-N-(2-iodophenyl)acetamide
CID 6402392
3-[[5,6-bis(furan-2-yl)-1,2,4-triazin-3-yl]sulfanyl]-N-(4-fluorophenyl)propanamide
CID 23861404
2-[[5,6-bis(furan-2-yl)-1,2,4-triazin-3-yl]sulfanyl]-N-tert-butylacetamide
CID 6404306
2-[[5,6-bis(furan-2-yl)-1,2,4-triazin-3-yl]sulfanyl]-N-(2-phenylphenyl)acetamide
CID 6404261
N-(1,3-benzodioxol-5-yl)-2-[[5,6-bis(furan-2-yl)-1,2,4-triazin-3-yl]sulfanyl]acetamide
CID 6402772
2-[[5,6-bis(furan-2-yl)-1,2,4-triazin-3-yl]sulfanyl]-N-(3-chloro-4-methylphenyl)acetamide
CID 6403909
2-[[5,6-bis(furan-2-yl)-1,2,4-triazin-3-yl]sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 6404292
N-(2-bromo-4,6-difluorophenyl)-2-[(4,5-diphenyl-1,3-thiazol-2-yl)sulfanyl]acetamide
CID 23771975
N-[[5-[2-(2-bromo-4,6-difluoroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide
CID 986431
N-[4-[[2-[[5,6-bis(furan-2-yl)-1,2,4-triazin-3-yl]sulfanyl]acetyl]amino]-2-methylphenyl]propanamide
CID 6404311

Frequently Asked Questions

What is the IUPAC name of 2-[[5,6-bis(furan-2-yl)-1,2,4-triazin-3-yl]sulfanyl]-N-(2-bromo-4,6-difluorophenyl)acetamide?
The IUPAC name of 2-[[5,6-bis(furan-2-yl)-1,2,4-triazin-3-yl]sulfanyl]-N-(2-bromo-4,6-difluorophenyl)acetamide (CID 5293192) is 2-[[5,6-bis(furan-2-yl)-1,2,4-triazin-3-yl]sulfanyl]-N-(2-bromo-4,6-difluorophenyl)acetamide.
What is the SMILES notation for 2-[[5,6-bis(furan-2-yl)-1,2,4-triazin-3-yl]sulfanyl]-N-(2-bromo-4,6-difluorophenyl)acetamide?
The canonical SMILES for 2-[[5,6-bis(furan-2-yl)-1,2,4-triazin-3-yl]sulfanyl]-N-(2-bromo-4,6-difluorophenyl)acetamide is O=C(CSc1nnc(-c2ccco2)c(-c2ccco2)n1)Nc1c(F)cc(F)cc1Br.
What is the InChIKey of 2-[[5,6-bis(furan-2-yl)-1,2,4-triazin-3-yl]sulfanyl]-N-(2-bromo-4,6-difluorophenyl)acetamide?
The InChIKey is GTOJHDOMTUFEDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H11BrF2N4O3S/c20-11-7-10(21)8-12(22)16(11)23-15(27)9-30-19-24-17(13-3-1-5-28-13)18(25-26-19)14-4-2-6-29-14/h1-8H,9H2,(H,23,27).
What are the key properties of 2-[[5,6-bis(furan-2-yl)-1,2,4-triazin-3-yl]sulfanyl]-N-(2-bromo-4,6-difluorophenyl)acetamide?
2-[[5,6-bis(furan-2-yl)-1,2,4-triazin-3-yl]sulfanyl]-N-(2-bromo-4,6-difluorophenyl)acetamide has a molecular weight of 493.29 g/mol, XLogP of 5.16, 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-2-yl)-1,2,4-triazin-3-yl]sulfanyl]-N-(2-bromo-4,6-difluorophenyl)acetamide is sourced from PubChem (CID 5293192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).