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

C21H25F6N5O6 — CID 118746960

IUPAC7-(oxan-4-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(CC2CCOCC2)C3)nc1
InChIInChI=1S/C17H23N5O2.2C2HF3O2/c1-2-6-18-17(3-1)24-13-16-20-19-15-12-21(7-8-22(15)16)11-14-4-9-23-10-5-14;2*3-2(4,5)1(6)7/h1-3,6,14H,4-5,7-13H2;2*(H,6,7)
InChIKeyXXGJDEIJEFIRTB-UHFFFAOYSA-N
MW557.45 g/mol
LogP2.76
Rot. Bonds5

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

7-(oxan-4-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 118746960) has the molecular formula C21H25F6N5O6 and a molecular weight of 557.45 g/mol. Its IUPAC name is 7-(oxan-4-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-(oxan-4-ylmethyl)-3-(pyridin-2-yloxymethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine;bis(2,2,2-trifluoroacetic acid)
PubChem CID118746960
Molecular FormulaC21H25F6N5O6
Molecular Weight557.45 g/mol
Exact Mass557.17
IUPAC Name7-(oxan-4-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(CC2CCOCC2)C3)nc1
InChIInChI=1S/C17H23N5O2.2C2HF3O2/c1-2-6-18-17(3-1)24-13-16-20-19-15-12-21(7-8-22(15)16)11-14-4-9-23-10-5-14;2*3-2(4,5)1(6)7/h1-3,6,14H,4-5,7-13H2;2*(H,6,7)
InChIKeyXXGJDEIJEFIRTB-UHFFFAOYSA-N
XLogP2.76
TPSA139.90 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.45
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 7-(oxan-4-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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Related Compounds

7-(cyclopropylmethyl)-3-(pyridin-2-yloxymethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine
CID 97519124
7-(oxan-4-ylmethyl)-3-(pyridin-2-yloxymethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine
CID 97519125
7-(5-Fluoropyrimidin-2-yl)-3-(pyridin-2-yloxymethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine;2,2,2-trifluoroacetic acid
CID 118742756
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
7-(furan-2-ylmethyl)-3-(pyridin-3-ylmethoxymethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine;bis(2,2,2-trifluoroacetic acid)
CID 118746117
7-(cyclopropylmethyl)-3-(pyridin-3-ylmethoxymethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine;bis(2,2,2-trifluoroacetic acid)
CID 118746124
7-(2-methylpropyl)-3-(pyridin-3-ylmethoxymethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine;bis(2,2,2-trifluoroacetic acid)
CID 118746134
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
7-(cyclopropylmethyl)-3-(pyridin-2-yloxymethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine;bis(2,2,2-trifluoroacetic acid)
CID 118746834
7-(Pyridin-2-ylmethyl)-3-(pyridin-2-yloxymethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine;tris(2,2,2-trifluoroacetic acid)
CID 118747237
3-methyl-2-({1-[(4-methyl-4H-1,2,4-triazol-3-yl)methyl]piperidin-4-yl}methoxy)pyridine
CID 126872857
3-benzyl-7-(2-pyridin-2-yloxyethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine
CID 136561466

Frequently Asked Questions

What is the IUPAC name of 7-(oxan-4-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-(oxan-4-ylmethyl)-3-(pyridin-2-yloxymethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine;bis(2,2,2-trifluoroacetic acid) (CID 118746960) is 7-(oxan-4-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-(oxan-4-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-(oxan-4-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(CC2CCOCC2)C3)nc1.
What is the InChIKey of 7-(oxan-4-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 XXGJDEIJEFIRTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N5O2.2C2HF3O2/c1-2-6-18-17(3-1)24-13-16-20-19-15-12-21(7-8-22(15)16)11-14-4-9-23-10-5-14;2*3-2(4,5)1(6)7/h1-3,6,14H,4-5,7-13H2;2*(H,6,7).
What are the key properties of 7-(oxan-4-ylmethyl)-3-(pyridin-2-yloxymethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine;bis(2,2,2-trifluoroacetic acid)?
7-(oxan-4-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 557.45 g/mol, XLogP of 2.76, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(oxan-4-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 118746960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).