8-fluoro-1-nonyl-[1,2,4]triazolo[3,4-b][1,3]benzothiazole

C17H22FN3S — CID 22752100

IUPAC8-fluoro-1-nonyl-[1,2,4]triazolo[3,4-b][1,3]benzothiazole
SMILESCCCCCCCCCc1nnc2sc3cccc(F)c3n12
InChIInChI=1S/C17H22FN3S/c1-2-3-4-5-6-7-8-12-15-19-20-17-21(15)16-13(18)10-9-11-14(16)22-17/h9-11H,2-8,12H2,1H3
InChIKeyQWQKBSREOBJNPV-UHFFFAOYSA-N
MW319.45 g/mol
LogP5.38
Rot. Bonds8

About 8-fluoro-1-nonyl-[1,2,4]triazolo[3,4-b][1,3]benzothiazole

8-fluoro-1-nonyl-[1,2,4]triazolo[3,4-b][1,3]benzothiazole (PubChem CID 22752100) has the molecular formula C17H22FN3S and a molecular weight of 319.45 g/mol. Its IUPAC name is 8-fluoro-1-nonyl-[1,2,4]triazolo[3,4-b][1,3]benzothiazole.

Molecular Properties

Compound Name8-fluoro-1-nonyl-[1,2,4]triazolo[3,4-b][1,3]benzothiazole
PubChem CID22752100
Molecular FormulaC17H22FN3S
Molecular Weight319.45 g/mol
Exact Mass319.15
IUPAC Name8-fluoro-1-nonyl-[1,2,4]triazolo[3,4-b][1,3]benzothiazole
SMILESCCCCCCCCCc1nnc2sc3cccc(F)c3n12
InChIInChI=1S/C17H22FN3S/c1-2-3-4-5-6-7-8-12-15-19-20-17-21(15)16-13(18)10-9-11-14(16)22-17/h9-11H,2-8,12H2,1H3
InChIKeyQWQKBSREOBJNPV-UHFFFAOYSA-N
XLogP5.38
TPSA30.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500319.45
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-fluoro-1-nonyl-[1,2,4]triazolo[3,4-b][1,3]benzothiazole?
The IUPAC name of 8-fluoro-1-nonyl-[1,2,4]triazolo[3,4-b][1,3]benzothiazole (CID 22752100) is 8-fluoro-1-nonyl-[1,2,4]triazolo[3,4-b][1,3]benzothiazole.
What is the SMILES notation for 8-fluoro-1-nonyl-[1,2,4]triazolo[3,4-b][1,3]benzothiazole?
The canonical SMILES for 8-fluoro-1-nonyl-[1,2,4]triazolo[3,4-b][1,3]benzothiazole is CCCCCCCCCc1nnc2sc3cccc(F)c3n12.
What is the InChIKey of 8-fluoro-1-nonyl-[1,2,4]triazolo[3,4-b][1,3]benzothiazole?
The InChIKey is QWQKBSREOBJNPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22FN3S/c1-2-3-4-5-6-7-8-12-15-19-20-17-21(15)16-13(18)10-9-11-14(16)22-17/h9-11H,2-8,12H2,1H3.
What are the key properties of 8-fluoro-1-nonyl-[1,2,4]triazolo[3,4-b][1,3]benzothiazole?
8-fluoro-1-nonyl-[1,2,4]triazolo[3,4-b][1,3]benzothiazole has a molecular weight of 319.45 g/mol, XLogP of 5.38, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-fluoro-1-nonyl-[1,2,4]triazolo[3,4-b][1,3]benzothiazole is sourced from PubChem (CID 22752100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).