3-benzylsulfanyl-5,6-bis(furan-2-yl)-1,2,4-triazine

C18H13N3O2S — CID 2940938

IUPAC3-benzylsulfanyl-5,6-bis(furan-2-yl)-1,2,4-triazine
SMILESc1ccc(CSc2nnc(-c3ccco3)c(-c3ccco3)n2)cc1
InChIInChI=1S/C18H13N3O2S/c1-2-6-13(7-3-1)12-24-18-19-16(14-8-4-10-22-14)17(20-21-18)15-9-5-11-23-15/h1-11H,12H2
InChIKeyQKTJLQPSNJEMRD-UHFFFAOYSA-N
MW335.39 g/mol
LogP4.68
Rot. Bonds5

About 3-benzylsulfanyl-5,6-bis(furan-2-yl)-1,2,4-triazine

3-benzylsulfanyl-5,6-bis(furan-2-yl)-1,2,4-triazine (PubChem CID 2940938) has the molecular formula C18H13N3O2S and a molecular weight of 335.39 g/mol. Its IUPAC name is 3-benzylsulfanyl-5,6-bis(furan-2-yl)-1,2,4-triazine.

Molecular Properties

Compound Name3-benzylsulfanyl-5,6-bis(furan-2-yl)-1,2,4-triazine
PubChem CID2940938
Molecular FormulaC18H13N3O2S
Molecular Weight335.39 g/mol
Exact Mass335.07
IUPAC Name3-benzylsulfanyl-5,6-bis(furan-2-yl)-1,2,4-triazine
SMILESc1ccc(CSc2nnc(-c3ccco3)c(-c3ccco3)n2)cc1
InChIInChI=1S/C18H13N3O2S/c1-2-6-13(7-3-1)12-24-18-19-16(14-8-4-10-22-14)17(20-21-18)15-9-5-11-23-15/h1-11H,12H2
InChIKeyQKTJLQPSNJEMRD-UHFFFAOYSA-N
XLogP4.68
TPSA64.95 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.39
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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-benzylsulfanyl-5-(furan-2-yl)-1H-1,2,4-triazole
CID 735682
2-[[5,6-bis(furan-2-yl)-1,2,4-triazin-3-yl]sulfanyl]-3-phenylpropanamide
CID 138562360
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]-1-carbazol-9-ylethanone
CID 23744219
2-benzylsulfanylfuran
CID 12535616
2-[[5,6-bis(furan-2-yl)-1,2,4-triazin-3-yl]sulfanyl]-N-(2-phenylphenyl)acetamide
CID 6404261
2-[[5,6-bis(furan-2-yl)-1,2,4-triazin-3-yl]sulfanyl]-N-tert-butylacetamide
CID 6404306
(6S)-3-benzylsulfanyl-6-(furan-2-yl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 6401895
2-[[5,6-bis(furan-2-yl)-1,2,4-triazin-3-yl]sulfanyl]-N-(2-iodophenyl)acetamide
CID 6402392
2-[[5,6-bis(furan-2-yl)-1,2,4-triazin-3-yl]sulfanyl]-1-thiophen-2-ylethanone
CID 6486830
ethyl 3-[[5,6-bis(furan-2-yl)-1,2,4-triazin-3-yl]sulfanyl]propanoate
CID 6401510

Frequently Asked Questions

What is the IUPAC name of 3-benzylsulfanyl-5,6-bis(furan-2-yl)-1,2,4-triazine?
The IUPAC name of 3-benzylsulfanyl-5,6-bis(furan-2-yl)-1,2,4-triazine (CID 2940938) is 3-benzylsulfanyl-5,6-bis(furan-2-yl)-1,2,4-triazine.
What is the SMILES notation for 3-benzylsulfanyl-5,6-bis(furan-2-yl)-1,2,4-triazine?
The canonical SMILES for 3-benzylsulfanyl-5,6-bis(furan-2-yl)-1,2,4-triazine is c1ccc(CSc2nnc(-c3ccco3)c(-c3ccco3)n2)cc1.
What is the InChIKey of 3-benzylsulfanyl-5,6-bis(furan-2-yl)-1,2,4-triazine?
The InChIKey is QKTJLQPSNJEMRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13N3O2S/c1-2-6-13(7-3-1)12-24-18-19-16(14-8-4-10-22-14)17(20-21-18)15-9-5-11-23-15/h1-11H,12H2.
What are the key properties of 3-benzylsulfanyl-5,6-bis(furan-2-yl)-1,2,4-triazine?
3-benzylsulfanyl-5,6-bis(furan-2-yl)-1,2,4-triazine has a molecular weight of 335.39 g/mol, XLogP of 4.68, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzylsulfanyl-5,6-bis(furan-2-yl)-1,2,4-triazine is sourced from PubChem (CID 2940938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).