7-(furan-2-ylmethyl)-3-(pyridin-2-yloxymethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine;bis(2,2,2-trifluoroacetic acid)

C20H19F6N5O6 — CID 118745805

IUPAC7-(furan-2-ylmethyl)-3-(pyridin-2-yloxymethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1ccc(OCc2nnc3n2CCN(Cc2ccco2)C3)nc1
InChIInChI=1S/C16H17N5O2.2C2HF3O2/c1-2-6-17-16(5-1)23-12-15-19-18-14-11-20(7-8-21(14)15)10-13-4-3-9-22-13;2*3-2(4,5)1(6)7/h1-6,9H,7-8,10-12H2;2*(H,6,7)
InChIKeyJJSMTFKPXANJEB-UHFFFAOYSA-N
MW539.39 g/mol
LogP3.13
Rot. Bonds5

About 7-(furan-2-ylmethyl)-3-(pyridin-2-yloxymethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine;bis(2,2,2-trifluoroacetic acid)

7-(furan-2-ylmethyl)-3-(pyridin-2-yloxymethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 118745805) has the molecular formula C20H19F6N5O6 and a molecular weight of 539.39 g/mol. Its IUPAC name is 7-(furan-2-ylmethyl)-3-(pyridin-2-yloxymethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name7-(furan-2-ylmethyl)-3-(pyridin-2-yloxymethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine;bis(2,2,2-trifluoroacetic acid)
PubChem CID118745805
Molecular FormulaC20H19F6N5O6
Molecular Weight539.39 g/mol
Exact Mass539.12
IUPAC Name7-(furan-2-ylmethyl)-3-(pyridin-2-yloxymethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1ccc(OCc2nnc3n2CCN(Cc2ccco2)C3)nc1
InChIInChI=1S/C16H17N5O2.2C2HF3O2/c1-2-6-17-16(5-1)23-12-15-19-18-14-11-20(7-8-21(14)15)10-13-4-3-9-22-13;2*3-2(4,5)1(6)7/h1-6,9H,7-8,10-12H2;2*(H,6,7)
InChIKeyJJSMTFKPXANJEB-UHFFFAOYSA-N
XLogP3.13
TPSA143.81 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.39
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 7-(furan-2-ylmethyl)-3-(pyridin-2-yloxymethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine;bis(2,2,2-trifluoroacetic acid) with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-(furan-2-ylmethyl)-3-(pyridin-2-yloxymethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 7-(furan-2-ylmethyl)-3-(pyridin-2-yloxymethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine;bis(2,2,2-trifluoroacetic acid) (CID 118745805) is 7-(furan-2-ylmethyl)-3-(pyridin-2-yloxymethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 7-(furan-2-ylmethyl)-3-(pyridin-2-yloxymethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 7-(furan-2-ylmethyl)-3-(pyridin-2-yloxymethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine;bis(2,2,2-trifluoroacetic acid) is O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1ccc(OCc2nnc3n2CCN(Cc2ccco2)C3)nc1.
What is the InChIKey of 7-(furan-2-ylmethyl)-3-(pyridin-2-yloxymethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is JJSMTFKPXANJEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N5O2.2C2HF3O2/c1-2-6-17-16(5-1)23-12-15-19-18-14-11-20(7-8-21(14)15)10-13-4-3-9-22-13;2*3-2(4,5)1(6)7/h1-6,9H,7-8,10-12H2;2*(H,6,7).
What are the key properties of 7-(furan-2-ylmethyl)-3-(pyridin-2-yloxymethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine;bis(2,2,2-trifluoroacetic acid)?
7-(furan-2-ylmethyl)-3-(pyridin-2-yloxymethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 539.39 g/mol, XLogP of 3.13, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(furan-2-ylmethyl)-3-(pyridin-2-yloxymethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 118745805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).