10-fluoro-4-(furan-2-yl)-7-thia-2,5,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaene

C12H6FN3OS — CID 59282930

IUPAC10-fluoro-4-(furan-2-yl)-7-thia-2,5,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaene
SMILESFc1ccc2c(n1)sc1nc(-c3ccco3)cn12
InChIInChI=1S/C12H6FN3OS/c13-10-4-3-8-11(15-10)18-12-14-7(6-16(8)12)9-2-1-5-17-9/h1-6H
InChIKeyDWNPRRGWUBXBLG-UHFFFAOYSA-N
MW259.26 g/mol
LogP3.34
Rot. Bonds1

About 10-fluoro-4-(furan-2-yl)-7-thia-2,5,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaene

10-fluoro-4-(furan-2-yl)-7-thia-2,5,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaene (PubChem CID 59282930) has the molecular formula C12H6FN3OS and a molecular weight of 259.26 g/mol. Its IUPAC name is 10-fluoro-4-(furan-2-yl)-7-thia-2,5,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaene.

Molecular Properties

Compound Name10-fluoro-4-(furan-2-yl)-7-thia-2,5,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaene
PubChem CID59282930
Molecular FormulaC12H6FN3OS
Molecular Weight259.26 g/mol
Exact Mass259.02
IUPAC Name10-fluoro-4-(furan-2-yl)-7-thia-2,5,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaene
SMILESFc1ccc2c(n1)sc1nc(-c3ccco3)cn12
InChIInChI=1S/C12H6FN3OS/c13-10-4-3-8-11(15-10)18-12-14-7(6-16(8)12)9-2-1-5-17-9/h1-6H
InChIKeyDWNPRRGWUBXBLG-UHFFFAOYSA-N
XLogP3.34
TPSA43.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.26
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 10-fluoro-4-(furan-2-yl)-7-thia-2,5,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaene?
The IUPAC name of 10-fluoro-4-(furan-2-yl)-7-thia-2,5,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaene (CID 59282930) is 10-fluoro-4-(furan-2-yl)-7-thia-2,5,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaene.
What is the SMILES notation for 10-fluoro-4-(furan-2-yl)-7-thia-2,5,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaene?
The canonical SMILES for 10-fluoro-4-(furan-2-yl)-7-thia-2,5,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaene is Fc1ccc2c(n1)sc1nc(-c3ccco3)cn12.
What is the InChIKey of 10-fluoro-4-(furan-2-yl)-7-thia-2,5,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaene?
The InChIKey is DWNPRRGWUBXBLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6FN3OS/c13-10-4-3-8-11(15-10)18-12-14-7(6-16(8)12)9-2-1-5-17-9/h1-6H.
What are the key properties of 10-fluoro-4-(furan-2-yl)-7-thia-2,5,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaene?
10-fluoro-4-(furan-2-yl)-7-thia-2,5,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaene has a molecular weight of 259.26 g/mol, XLogP of 3.34, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 10-fluoro-4-(furan-2-yl)-7-thia-2,5,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaene is sourced from PubChem (CID 59282930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).