6-[1-(5-fluoro-2-pyridinyl)-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl]-1,3-benzothiazol-2-amine

C21H12FN7S — CID 56940890

IUPAC6-[1-(5-fluoro-2-pyridinyl)-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl]-1,3-benzothiazol-2-amine
SMILESNc1nc2ccc(-c3ccc4ncc5nnc(-c6ccc(F)cn6)n5c4c3)cc2s1
InChIInChI=1S/C21H12FN7S/c22-13-3-6-16(24-9-13)20-28-27-19-10-25-14-4-1-11(7-17(14)29(19)20)12-2-5-15-18(8-12)30-21(23)26-15/h1-10H,(H2,23,26)
InChIKeyLGTIZTYNNZOTSD-UHFFFAOYSA-N
MW413.44 g/mol
LogP4.34
Rot. Bonds2

About 6-[1-(5-fluoro-2-pyridinyl)-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl]-1,3-benzothiazol-2-amine

6-[1-(5-fluoro-2-pyridinyl)-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl]-1,3-benzothiazol-2-amine (PubChem CID 56940890) has the molecular formula C21H12FN7S and a molecular weight of 413.44 g/mol. Its IUPAC name is 6-[1-(5-fluoro-2-pyridinyl)-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl]-1,3-benzothiazol-2-amine.

Molecular Properties

Compound Name6-[1-(5-fluoro-2-pyridinyl)-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl]-1,3-benzothiazol-2-amine
PubChem CID56940890
Molecular FormulaC21H12FN7S
Molecular Weight413.44 g/mol
Exact Mass413.09
IUPAC Name6-[1-(5-fluoro-2-pyridinyl)-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl]-1,3-benzothiazol-2-amine
SMILESNc1nc2ccc(-c3ccc4ncc5nnc(-c6ccc(F)cn6)n5c4c3)cc2s1
InChIInChI=1S/C21H12FN7S/c22-13-3-6-16(24-9-13)20-28-27-19-10-25-14-4-1-11(7-17(14)29(19)20)12-2-5-15-18(8-12)30-21(23)26-15/h1-10H,(H2,23,26)
InChIKeyLGTIZTYNNZOTSD-UHFFFAOYSA-N
XLogP4.34
TPSA94.88 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.44
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-[1-(5-fluoro-2-pyridinyl)-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl]-1,3-benzothiazol-2-amine?
The IUPAC name of 6-[1-(5-fluoro-2-pyridinyl)-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl]-1,3-benzothiazol-2-amine (CID 56940890) is 6-[1-(5-fluoro-2-pyridinyl)-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl]-1,3-benzothiazol-2-amine.
What is the SMILES notation for 6-[1-(5-fluoro-2-pyridinyl)-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl]-1,3-benzothiazol-2-amine?
The canonical SMILES for 6-[1-(5-fluoro-2-pyridinyl)-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl]-1,3-benzothiazol-2-amine is Nc1nc2ccc(-c3ccc4ncc5nnc(-c6ccc(F)cn6)n5c4c3)cc2s1.
What is the InChIKey of 6-[1-(5-fluoro-2-pyridinyl)-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl]-1,3-benzothiazol-2-amine?
The InChIKey is LGTIZTYNNZOTSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12FN7S/c22-13-3-6-16(24-9-13)20-28-27-19-10-25-14-4-1-11(7-17(14)29(19)20)12-2-5-15-18(8-12)30-21(23)26-15/h1-10H,(H2,23,26).
What are the key properties of 6-[1-(5-fluoro-2-pyridinyl)-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl]-1,3-benzothiazol-2-amine?
6-[1-(5-fluoro-2-pyridinyl)-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl]-1,3-benzothiazol-2-amine has a molecular weight of 413.44 g/mol, XLogP of 4.34, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-(5-fluoro-2-pyridinyl)-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl]-1,3-benzothiazol-2-amine is sourced from PubChem (CID 56940890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).