5-fluoro-8λ4-thia-1,3,9-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene 8-oxide

C11H14FN3OS — CID 146412665

IUPAC5-fluoro-8λ4-thia-1,3,9-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene 8-oxide
SMILESO=S1NCC2CCCCN2c2ncc(F)cc21
InChIInChI=1S/C11H14FN3OS/c12-8-5-10-11(13-6-8)15-4-2-1-3-9(15)7-14-17(10)16/h5-6,9,14H,1-4,7H2
InChIKeyHHSCOFAMKVSDCJ-UHFFFAOYSA-N
MW255.32 g/mol
LogP1.21
Rot. Bonds

About 5-fluoro-8λ4-thia-1,3,9-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene 8-oxide

5-fluoro-8λ4-thia-1,3,9-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene 8-oxide (PubChem CID 146412665) has the molecular formula C11H14FN3OS and a molecular weight of 255.32 g/mol. Its IUPAC name is 5-fluoro-8λ4-thia-1,3,9-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene 8-oxide.

Molecular Properties

Compound Name5-fluoro-8λ4-thia-1,3,9-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene 8-oxide
PubChem CID146412665
Molecular FormulaC11H14FN3OS
Molecular Weight255.32 g/mol
Exact Mass255.08
IUPAC Name5-fluoro-8λ4-thia-1,3,9-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene 8-oxide
SMILESO=S1NCC2CCCCN2c2ncc(F)cc21
InChIInChI=1S/C11H14FN3OS/c12-8-5-10-11(13-6-8)15-4-2-1-3-9(15)7-14-17(10)16/h5-6,9,14H,1-4,7H2
InChIKeyHHSCOFAMKVSDCJ-UHFFFAOYSA-N
XLogP1.21
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.32
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-8λ4-thia-1,3,9-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene 8-oxide?
The IUPAC name of 5-fluoro-8λ4-thia-1,3,9-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene 8-oxide (CID 146412665) is 5-fluoro-8λ4-thia-1,3,9-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene 8-oxide.
What is the SMILES notation for 5-fluoro-8λ4-thia-1,3,9-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene 8-oxide?
The canonical SMILES for 5-fluoro-8λ4-thia-1,3,9-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene 8-oxide is O=S1NCC2CCCCN2c2ncc(F)cc21.
What is the InChIKey of 5-fluoro-8λ4-thia-1,3,9-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene 8-oxide?
The InChIKey is HHSCOFAMKVSDCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14FN3OS/c12-8-5-10-11(13-6-8)15-4-2-1-3-9(15)7-14-17(10)16/h5-6,9,14H,1-4,7H2.
What are the key properties of 5-fluoro-8λ4-thia-1,3,9-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene 8-oxide?
5-fluoro-8λ4-thia-1,3,9-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene 8-oxide has a molecular weight of 255.32 g/mol, XLogP of 1.21, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-8λ4-thia-1,3,9-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene 8-oxide is sourced from PubChem (CID 146412665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).