2-[[5,6-bis(furan-2-yl)-1,2,4-triazin-3-yl]sulfanyl]-1-carbazol-9-ylethanone

C25H16N4O3S — CID 23744219

IUPAC2-[[5,6-bis(furan-2-yl)-1,2,4-triazin-3-yl]sulfanyl]-1-carbazol-9-ylethanone
SMILESO=C(CSc1nnc(-c2ccco2)c(-c2ccco2)n1)n1c2ccccc2c2ccccc21
InChIInChI=1S/C25H16N4O3S/c30-22(29-18-9-3-1-7-16(18)17-8-2-4-10-19(17)29)15-33-25-26-23(20-11-5-13-31-20)24(27-28-25)21-12-6-14-32-21/h1-14H,15H2
InChIKeyFWDXZNJLNVTGEW-UHFFFAOYSA-N
MW452.50 g/mol
LogP5.93
Rot. Bonds5

About 2-[[5,6-bis(furan-2-yl)-1,2,4-triazin-3-yl]sulfanyl]-1-carbazol-9-ylethanone

2-[[5,6-bis(furan-2-yl)-1,2,4-triazin-3-yl]sulfanyl]-1-carbazol-9-ylethanone (PubChem CID 23744219) has the molecular formula C25H16N4O3S and a molecular weight of 452.50 g/mol. Its IUPAC name is 2-[[5,6-bis(furan-2-yl)-1,2,4-triazin-3-yl]sulfanyl]-1-carbazol-9-ylethanone.

Molecular Properties

Compound Name2-[[5,6-bis(furan-2-yl)-1,2,4-triazin-3-yl]sulfanyl]-1-carbazol-9-ylethanone
PubChem CID23744219
Molecular FormulaC25H16N4O3S
Molecular Weight452.50 g/mol
Exact Mass452.09
IUPAC Name2-[[5,6-bis(furan-2-yl)-1,2,4-triazin-3-yl]sulfanyl]-1-carbazol-9-ylethanone
SMILESO=C(CSc1nnc(-c2ccco2)c(-c2ccco2)n1)n1c2ccccc2c2ccccc21
InChIInChI=1S/C25H16N4O3S/c30-22(29-18-9-3-1-7-16(18)17-8-2-4-10-19(17)29)15-33-25-26-23(20-11-5-13-31-20)24(27-28-25)21-12-6-14-32-21/h1-14H,15H2
InChIKeyFWDXZNJLNVTGEW-UHFFFAOYSA-N
XLogP5.93
TPSA86.95 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.50
LogP ≤ 55.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[5,6-bis(furan-2-yl)-1,2,4-triazin-3-yl]sulfanyl]-1-carbazol-9-ylethanone?
The IUPAC name of 2-[[5,6-bis(furan-2-yl)-1,2,4-triazin-3-yl]sulfanyl]-1-carbazol-9-ylethanone (CID 23744219) is 2-[[5,6-bis(furan-2-yl)-1,2,4-triazin-3-yl]sulfanyl]-1-carbazol-9-ylethanone.
What is the SMILES notation for 2-[[5,6-bis(furan-2-yl)-1,2,4-triazin-3-yl]sulfanyl]-1-carbazol-9-ylethanone?
The canonical SMILES for 2-[[5,6-bis(furan-2-yl)-1,2,4-triazin-3-yl]sulfanyl]-1-carbazol-9-ylethanone is O=C(CSc1nnc(-c2ccco2)c(-c2ccco2)n1)n1c2ccccc2c2ccccc21.
What is the InChIKey of 2-[[5,6-bis(furan-2-yl)-1,2,4-triazin-3-yl]sulfanyl]-1-carbazol-9-ylethanone?
The InChIKey is FWDXZNJLNVTGEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16N4O3S/c30-22(29-18-9-3-1-7-16(18)17-8-2-4-10-19(17)29)15-33-25-26-23(20-11-5-13-31-20)24(27-28-25)21-12-6-14-32-21/h1-14H,15H2.
What are the key properties of 2-[[5,6-bis(furan-2-yl)-1,2,4-triazin-3-yl]sulfanyl]-1-carbazol-9-ylethanone?
2-[[5,6-bis(furan-2-yl)-1,2,4-triazin-3-yl]sulfanyl]-1-carbazol-9-ylethanone has a molecular weight of 452.50 g/mol, XLogP of 5.93, 5 rotatable bonds, 0 hydrogen bond donors, and 8 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-carbazol-9-ylethanone is sourced from PubChem (CID 23744219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).