7-(oxan-4-ylmethyl)-3-(1,2,4-triazol-1-ylmethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine;2,2,2-trifluoroacetic acid

C17H23F3N6O3 — CID 155862989

IUPAC7-(oxan-4-ylmethyl)-3-(1,2,4-triazol-1-ylmethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.c1ncn(Cc2cnc3n2CCN(CC2CCOCC2)C3)n1
InChIInChI=1S/C15H22N6O.C2HF3O2/c1-5-22-6-2-13(1)8-19-3-4-21-14(7-17-15(21)10-19)9-20-12-16-11-18-20;3-2(4,5)1(6)7/h7,11-13H,1-6,8-10H2;(H,6,7)
InChIKeyNTEADESUOGAIPU-UHFFFAOYSA-N
MW416.40 g/mol
LogP1.40
Rot. Bonds4

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

7-(oxan-4-ylmethyl)-3-(1,2,4-triazol-1-ylmethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine;2,2,2-trifluoroacetic acid (PubChem CID 155862989) has the molecular formula C17H23F3N6O3 and a molecular weight of 416.40 g/mol. Its IUPAC name is 7-(oxan-4-ylmethyl)-3-(1,2,4-triazol-1-ylmethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name7-(oxan-4-ylmethyl)-3-(1,2,4-triazol-1-ylmethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine;2,2,2-trifluoroacetic acid
PubChem CID155862989
Molecular FormulaC17H23F3N6O3
Molecular Weight416.40 g/mol
Exact Mass416.18
IUPAC Name7-(oxan-4-ylmethyl)-3-(1,2,4-triazol-1-ylmethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.c1ncn(Cc2cnc3n2CCN(CC2CCOCC2)C3)n1
InChIInChI=1S/C15H22N6O.C2HF3O2/c1-5-22-6-2-13(1)8-19-3-4-21-14(7-17-15(21)10-19)9-20-12-16-11-18-20;3-2(4,5)1(6)7/h7,11-13H,1-6,8-10H2;(H,6,7)
InChIKeyNTEADESUOGAIPU-UHFFFAOYSA-N
XLogP1.40
TPSA98.30 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.40
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

[8-methyl-3-(1,2,4-triazol-1-ylmethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-(oxan-4-yl)methanone
CID 118739715
8-methyl-7-(oxan-4-ylmethyl)-3-(1,2,4-triazol-1-ylmethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine
CID 118743363
7-(cyclohexylmethyl)-2-(1,2,4-triazol-1-ylmethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine;2,2,2-trifluoroacetic acid
CID 118743083
7-(cyclopentylmethyl)-2-(1,2,4-triazol-1-ylmethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine;2,2,2-trifluoroacetic acid
CID 118743090
8-methyl-7-(oxan-4-ylmethyl)-3-(1,2,4-triazol-1-ylmethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine;2,2,2-trifluoroacetic acid
CID 118743362
8-methyl-7-(oxan-4-yl)-3-(1,2,4-triazol-1-ylmethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine;2,2,2-trifluoroacetic acid
CID 118744079
7-(oxan-4-yl)-2-(pyrrolidin-1-ylmethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine;bis(2,2,2-trifluoroacetic acid)
CID 118746473
8-methyl-7-(oxan-4-ylmethyl)-3-(pyrazol-1-ylmethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine;bis(2,2,2-trifluoroacetic acid)
CID 155824913
7-(oxan-4-ylmethyl)-3-(pyrazol-1-ylmethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine;2,2,2-trifluoroacetic acid
CID 155825096
oxan-4-yl-[2-(pyrrolidin-1-ylmethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]methanone;2,2,2-trifluoroacetic acid
CID 155825857
7-(oxolan-3-ylmethyl)-3-(1,2,4-triazol-1-ylmethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine;2,2,2-trifluoroacetic acid
CID 155826800
N-methyl-N-[[7-(oxan-4-ylmethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-3-yl]methyl]propan-2-amine;bis(2,2,2-trifluoroacetic acid)
CID 155828630

Frequently Asked Questions

What is the IUPAC name of 7-(oxan-4-ylmethyl)-3-(1,2,4-triazol-1-ylmethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine;2,2,2-trifluoroacetic acid?
The IUPAC name of 7-(oxan-4-ylmethyl)-3-(1,2,4-triazol-1-ylmethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine;2,2,2-trifluoroacetic acid (CID 155862989) is 7-(oxan-4-ylmethyl)-3-(1,2,4-triazol-1-ylmethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 7-(oxan-4-ylmethyl)-3-(1,2,4-triazol-1-ylmethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 7-(oxan-4-ylmethyl)-3-(1,2,4-triazol-1-ylmethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.c1ncn(Cc2cnc3n2CCN(CC2CCOCC2)C3)n1.
What is the InChIKey of 7-(oxan-4-ylmethyl)-3-(1,2,4-triazol-1-ylmethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine;2,2,2-trifluoroacetic acid?
The InChIKey is NTEADESUOGAIPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N6O.C2HF3O2/c1-5-22-6-2-13(1)8-19-3-4-21-14(7-17-15(21)10-19)9-20-12-16-11-18-20;3-2(4,5)1(6)7/h7,11-13H,1-6,8-10H2;(H,6,7).
What are the key properties of 7-(oxan-4-ylmethyl)-3-(1,2,4-triazol-1-ylmethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine;2,2,2-trifluoroacetic acid?
7-(oxan-4-ylmethyl)-3-(1,2,4-triazol-1-ylmethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine;2,2,2-trifluoroacetic acid has a molecular weight of 416.40 g/mol, XLogP of 1.40, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(oxan-4-ylmethyl)-3-(1,2,4-triazol-1-ylmethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155862989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).