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

C21H21F6N5O6 — CID 118746400

IUPAC7-(furan-3-ylmethyl)-3-(pyridin-3-ylmethoxymethyl)-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.c1cncc(COCc2nnc3n2CCN(Cc2ccoc2)C3)c1
InChIInChI=1S/C17H19N5O2.2C2HF3O2/c1-2-14(8-18-4-1)11-24-13-17-20-19-16-10-21(5-6-22(16)17)9-15-3-7-23-12-15;2*3-2(4,5)1(6)7/h1-4,7-8,12H,5-6,9-11,13H2;2*(H,6,7)
InChIKeyOJAGEQCPMZICMY-UHFFFAOYSA-N
MW553.42 g/mol
LogP3.27
Rot. Bonds6

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

7-(furan-3-ylmethyl)-3-(pyridin-3-ylmethoxymethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 118746400) has the molecular formula C21H21F6N5O6 and a molecular weight of 553.42 g/mol. Its IUPAC name is 7-(furan-3-ylmethyl)-3-(pyridin-3-ylmethoxymethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name7-(furan-3-ylmethyl)-3-(pyridin-3-ylmethoxymethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine;bis(2,2,2-trifluoroacetic acid)
PubChem CID118746400
Molecular FormulaC21H21F6N5O6
Molecular Weight553.42 g/mol
Exact Mass553.14
IUPAC Name7-(furan-3-ylmethyl)-3-(pyridin-3-ylmethoxymethyl)-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.c1cncc(COCc2nnc3n2CCN(Cc2ccoc2)C3)c1
InChIInChI=1S/C17H19N5O2.2C2HF3O2/c1-2-14(8-18-4-1)11-24-13-17-20-19-16-10-21(5-6-22(16)17)9-15-3-7-23-12-15;2*3-2(4,5)1(6)7/h1-4,7-8,12H,5-6,9-11,13H2;2*(H,6,7)
InChIKeyOJAGEQCPMZICMY-UHFFFAOYSA-N
XLogP3.27
TPSA143.81 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.42
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 7-(furan-3-ylmethyl)-3-(pyridin-3-ylmethoxymethyl)-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-3-ylmethyl)-3-(pyridin-3-ylmethoxymethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 7-(furan-3-ylmethyl)-3-(pyridin-3-ylmethoxymethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine;bis(2,2,2-trifluoroacetic acid) (CID 118746400) is 7-(furan-3-ylmethyl)-3-(pyridin-3-ylmethoxymethyl)-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-3-ylmethyl)-3-(pyridin-3-ylmethoxymethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 7-(furan-3-ylmethyl)-3-(pyridin-3-ylmethoxymethyl)-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.c1cncc(COCc2nnc3n2CCN(Cc2ccoc2)C3)c1.
What is the InChIKey of 7-(furan-3-ylmethyl)-3-(pyridin-3-ylmethoxymethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is OJAGEQCPMZICMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N5O2.2C2HF3O2/c1-2-14(8-18-4-1)11-24-13-17-20-19-16-10-21(5-6-22(16)17)9-15-3-7-23-12-15;2*3-2(4,5)1(6)7/h1-4,7-8,12H,5-6,9-11,13H2;2*(H,6,7).
What are the key properties of 7-(furan-3-ylmethyl)-3-(pyridin-3-ylmethoxymethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine;bis(2,2,2-trifluoroacetic acid)?
7-(furan-3-ylmethyl)-3-(pyridin-3-ylmethoxymethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 553.42 g/mol, XLogP of 3.27, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(furan-3-ylmethyl)-3-(pyridin-3-ylmethoxymethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 118746400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).