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

C21H17N3O5S — CID 6404288

IUPAC2-[[5,6-bis(furan-2-yl)-1,2,4-triazin-3-yl]sulfanyl]-1-(2,5-dimethoxyphenyl)ethanone
SMILESCOc1ccc(OC)c(C(=O)CSc2nnc(-c3ccco3)c(-c3ccco3)n2)c1
InChIInChI=1S/C21H17N3O5S/c1-26-13-7-8-16(27-2)14(11-13)15(25)12-30-21-22-19(17-5-3-9-28-17)20(23-24-21)18-6-4-10-29-18/h3-11H,12H2,1-2H3
InChIKeyVHBILFKKZGIEEQ-UHFFFAOYSA-N
MW423.45 g/mol
LogP4.38
Rot. Bonds8

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

2-[[5,6-bis(furan-2-yl)-1,2,4-triazin-3-yl]sulfanyl]-1-(2,5-dimethoxyphenyl)ethanone (PubChem CID 6404288) has the molecular formula C21H17N3O5S and a molecular weight of 423.45 g/mol. Its IUPAC name is 2-[[5,6-bis(furan-2-yl)-1,2,4-triazin-3-yl]sulfanyl]-1-(2,5-dimethoxyphenyl)ethanone.

Molecular Properties

Compound Name2-[[5,6-bis(furan-2-yl)-1,2,4-triazin-3-yl]sulfanyl]-1-(2,5-dimethoxyphenyl)ethanone
PubChem CID6404288
Molecular FormulaC21H17N3O5S
Molecular Weight423.45 g/mol
Exact Mass423.09
IUPAC Name2-[[5,6-bis(furan-2-yl)-1,2,4-triazin-3-yl]sulfanyl]-1-(2,5-dimethoxyphenyl)ethanone
SMILESCOc1ccc(OC)c(C(=O)CSc2nnc(-c3ccco3)c(-c3ccco3)n2)c1
InChIInChI=1S/C21H17N3O5S/c1-26-13-7-8-16(27-2)14(11-13)15(25)12-30-21-22-19(17-5-3-9-28-17)20(23-24-21)18-6-4-10-29-18/h3-11H,12H2,1-2H3
InChIKeyVHBILFKKZGIEEQ-UHFFFAOYSA-N
XLogP4.38
TPSA100.48 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.45
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 2-[[5,6-bis(furan-2-yl)-1,2,4-triazin-3-yl]sulfanyl]-1-(2,5-dimethoxyphenyl)ethanone with MolForge

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Related Compounds

2-[[5,6-bis(furan-2-yl)-1,2,4-triazin-3-yl]sulfanyl]-N-(5-chloro-2,4-dimethoxyphenyl)acetamide
CID 6403399
2-[[5,6-bis(furan-2-yl)-1,2,4-triazin-3-yl]sulfanyl]-N-methylacetamide
CID 6404295
1-(2,5-dimethoxyphenyl)-2-[(5-propyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]ethanone
CID 46574195
2-[[5,6-bis(furan-2-yl)-1,2,4-triazin-3-yl]sulfanyl]-N-(2-methoxy-4-nitrophenyl)acetamide
CID 2941083
2-[[5,6-bis(furan-2-yl)-1,2,4-triazin-3-yl]sulfanyl]-1-thiophen-2-ylethanone
CID 6486830
2-[[5,6-bis(furan-2-yl)-1,2,4-triazin-3-yl]sulfanyl]-N-tert-butylacetamide
CID 6404306
7-[2-(2,5-dimethoxyphenyl)-2-oxoethyl]sulfanyl-2-(furan-2-yl)-5H-pyrazolo[1,5-d][1,2,4]triazin-4-one
CID 50786603
1-(2,5-dimethoxyphenyl)-2-(2-methylpropylsulfanyl)ethanone
CID 60625228
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
1-(2,5-dimethoxyphenyl)-2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
CID 8505990
2-[[5,6-bis(3-methylthiophen-2-yl)-1,2,4-triazin-3-yl]sulfanyl]-1-(5-chloro-2-methoxyphenyl)ethanone
CID 6492469
1-(2,5-dimethoxyphenyl)-3-(furan-2-yl)propan-1-one
CID 105098345

Frequently Asked Questions

What is the IUPAC name of 2-[[5,6-bis(furan-2-yl)-1,2,4-triazin-3-yl]sulfanyl]-1-(2,5-dimethoxyphenyl)ethanone?
The IUPAC name of 2-[[5,6-bis(furan-2-yl)-1,2,4-triazin-3-yl]sulfanyl]-1-(2,5-dimethoxyphenyl)ethanone (CID 6404288) is 2-[[5,6-bis(furan-2-yl)-1,2,4-triazin-3-yl]sulfanyl]-1-(2,5-dimethoxyphenyl)ethanone.
What is the SMILES notation for 2-[[5,6-bis(furan-2-yl)-1,2,4-triazin-3-yl]sulfanyl]-1-(2,5-dimethoxyphenyl)ethanone?
The canonical SMILES for 2-[[5,6-bis(furan-2-yl)-1,2,4-triazin-3-yl]sulfanyl]-1-(2,5-dimethoxyphenyl)ethanone is COc1ccc(OC)c(C(=O)CSc2nnc(-c3ccco3)c(-c3ccco3)n2)c1.
What is the InChIKey of 2-[[5,6-bis(furan-2-yl)-1,2,4-triazin-3-yl]sulfanyl]-1-(2,5-dimethoxyphenyl)ethanone?
The InChIKey is VHBILFKKZGIEEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N3O5S/c1-26-13-7-8-16(27-2)14(11-13)15(25)12-30-21-22-19(17-5-3-9-28-17)20(23-24-21)18-6-4-10-29-18/h3-11H,12H2,1-2H3.
What are the key properties of 2-[[5,6-bis(furan-2-yl)-1,2,4-triazin-3-yl]sulfanyl]-1-(2,5-dimethoxyphenyl)ethanone?
2-[[5,6-bis(furan-2-yl)-1,2,4-triazin-3-yl]sulfanyl]-1-(2,5-dimethoxyphenyl)ethanone has a molecular weight of 423.45 g/mol, XLogP of 4.38, 8 rotatable bonds, 0 hydrogen bond donors, and 9 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]-1-(2,5-dimethoxyphenyl)ethanone is sourced from PubChem (CID 6404288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).