3-[[5,6-bis(furan-2-yl)-1,2,4-triazin-3-yl]sulfanyl]-N-(4-fluorophenyl)propanamide

C20H15FN4O3S — CID 23861404

IUPAC3-[[5,6-bis(furan-2-yl)-1,2,4-triazin-3-yl]sulfanyl]-N-(4-fluorophenyl)propanamide
SMILESO=C(CCSc1nnc(-c2ccco2)c(-c2ccco2)n1)Nc1ccc(F)cc1
InChIInChI=1S/C20H15FN4O3S/c21-13-5-7-14(8-6-13)22-17(26)9-12-29-20-23-18(15-3-1-10-27-15)19(24-25-20)16-4-2-11-28-16/h1-8,10-11H,9,12H2,(H,22,26)
InChIKeyAANLKSDPOSALCI-UHFFFAOYSA-N
MW410.43 g/mol
LogP4.65
Rot. Bonds7

About 3-[[5,6-bis(furan-2-yl)-1,2,4-triazin-3-yl]sulfanyl]-N-(4-fluorophenyl)propanamide

3-[[5,6-bis(furan-2-yl)-1,2,4-triazin-3-yl]sulfanyl]-N-(4-fluorophenyl)propanamide (PubChem CID 23861404) has the molecular formula C20H15FN4O3S and a molecular weight of 410.43 g/mol. Its IUPAC name is 3-[[5,6-bis(furan-2-yl)-1,2,4-triazin-3-yl]sulfanyl]-N-(4-fluorophenyl)propanamide.

Molecular Properties

Compound Name3-[[5,6-bis(furan-2-yl)-1,2,4-triazin-3-yl]sulfanyl]-N-(4-fluorophenyl)propanamide
PubChem CID23861404
Molecular FormulaC20H15FN4O3S
Molecular Weight410.43 g/mol
Exact Mass410.08
IUPAC Name3-[[5,6-bis(furan-2-yl)-1,2,4-triazin-3-yl]sulfanyl]-N-(4-fluorophenyl)propanamide
SMILESO=C(CCSc1nnc(-c2ccco2)c(-c2ccco2)n1)Nc1ccc(F)cc1
InChIInChI=1S/C20H15FN4O3S/c21-13-5-7-14(8-6-13)22-17(26)9-12-29-20-23-18(15-3-1-10-27-15)19(24-25-20)16-4-2-11-28-16/h1-8,10-11H,9,12H2,(H,22,26)
InChIKeyAANLKSDPOSALCI-UHFFFAOYSA-N
XLogP4.65
TPSA94.05 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.43
LogP ≤ 54.65
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

3-[[5,6-bis(furan-2-yl)-1,2,4-triazin-3-yl]sulfanyl]-N-[4-(pyridin-2-ylsulfamoyl)phenyl]propanamide
CID 25039877
3-[[5,6-bis(furan-2-yl)-1,2,4-triazin-3-yl]sulfanyl]-N-(4-methyl-2-pyridinyl)propanamide
CID 23917159
2-[[5,6-bis(furan-2-yl)-1,2,4-triazin-3-yl]sulfanyl]-N-(3-fluorophenyl)acetamide
CID 6404294
3-[2-[[5,6-bis(furan-2-yl)-1,2,4-triazin-3-yl]sulfanyl]ethylsulfanyl]-5,6-bis(furan-2-yl)-1,2,4-triazine
CID 6413506
3-[3-[3-(4-fluoroanilino)-3-oxopropyl]sulfanyl-5-(furan-2-yl)-1,2,4-triazol-4-yl]propanamide
CID 55590156
3-[[5,6-bis(furan-2-yl)-1,2,4-triazin-3-yl]sulfanyl]-N-[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]propanamide
CID 23745940
3-[[5,6-bis(furan-2-yl)-1,2,4-triazin-3-yl]sulfanyl]-N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]propanamide
CID 23889174
ethyl 3-[[5,6-bis(furan-2-yl)-1,2,4-triazin-3-yl]sulfanyl]propanoate
CID 6401510
2-[[5,6-bis(furan-2-yl)-1,2,4-triazin-3-yl]sulfanyl]-N-(2-bromo-4,6-difluorophenyl)acetamide
CID 5293192
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-(3-chloro-4-methylphenyl)acetamide
CID 6403909
N-(1,3-benzodioxol-5-yl)-2-[[5,6-bis(furan-2-yl)-1,2,4-triazin-3-yl]sulfanyl]acetamide
CID 6402772

Frequently Asked Questions

What is the IUPAC name of 3-[[5,6-bis(furan-2-yl)-1,2,4-triazin-3-yl]sulfanyl]-N-(4-fluorophenyl)propanamide?
The IUPAC name of 3-[[5,6-bis(furan-2-yl)-1,2,4-triazin-3-yl]sulfanyl]-N-(4-fluorophenyl)propanamide (CID 23861404) is 3-[[5,6-bis(furan-2-yl)-1,2,4-triazin-3-yl]sulfanyl]-N-(4-fluorophenyl)propanamide.
What is the SMILES notation for 3-[[5,6-bis(furan-2-yl)-1,2,4-triazin-3-yl]sulfanyl]-N-(4-fluorophenyl)propanamide?
The canonical SMILES for 3-[[5,6-bis(furan-2-yl)-1,2,4-triazin-3-yl]sulfanyl]-N-(4-fluorophenyl)propanamide is O=C(CCSc1nnc(-c2ccco2)c(-c2ccco2)n1)Nc1ccc(F)cc1.
What is the InChIKey of 3-[[5,6-bis(furan-2-yl)-1,2,4-triazin-3-yl]sulfanyl]-N-(4-fluorophenyl)propanamide?
The InChIKey is AANLKSDPOSALCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15FN4O3S/c21-13-5-7-14(8-6-13)22-17(26)9-12-29-20-23-18(15-3-1-10-27-15)19(24-25-20)16-4-2-11-28-16/h1-8,10-11H,9,12H2,(H,22,26).
What are the key properties of 3-[[5,6-bis(furan-2-yl)-1,2,4-triazin-3-yl]sulfanyl]-N-(4-fluorophenyl)propanamide?
3-[[5,6-bis(furan-2-yl)-1,2,4-triazin-3-yl]sulfanyl]-N-(4-fluorophenyl)propanamide has a molecular weight of 410.43 g/mol, XLogP of 4.65, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5,6-bis(furan-2-yl)-1,2,4-triazin-3-yl]sulfanyl]-N-(4-fluorophenyl)propanamide is sourced from PubChem (CID 23861404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).