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

C21H21F6N5O5S — CID 118746028

IUPAC3-(pyridin-3-ylmethoxymethyl)-5-(thiophen-3-ylmethyl)-6,7-dihydro-4H-triazolo[1,5-a]pyrazine;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1cncc(COCc2nnn3c2CN(Cc2ccsc2)CC3)c1
InChIInChI=1S/C17H19N5OS.2C2HF3O2/c1-2-14(8-18-4-1)11-23-12-16-17-10-21(5-6-22(17)20-19-16)9-15-3-7-24-13-15;2*3-2(4,5)1(6)7/h1-4,7-8,13H,5-6,9-12H2;2*(H,6,7)
InChIKeyADNLHRGXTVDRQP-UHFFFAOYSA-N
MW569.48 g/mol
LogP3.73
Rot. Bonds6

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

3-(pyridin-3-ylmethoxymethyl)-5-(thiophen-3-ylmethyl)-6,7-dihydro-4H-triazolo[1,5-a]pyrazine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 118746028) has the molecular formula C21H21F6N5O5S and a molecular weight of 569.48 g/mol. Its IUPAC name is 3-(pyridin-3-ylmethoxymethyl)-5-(thiophen-3-ylmethyl)-6,7-dihydro-4H-triazolo[1,5-a]pyrazine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name3-(pyridin-3-ylmethoxymethyl)-5-(thiophen-3-ylmethyl)-6,7-dihydro-4H-triazolo[1,5-a]pyrazine;bis(2,2,2-trifluoroacetic acid)
PubChem CID118746028
Molecular FormulaC21H21F6N5O5S
Molecular Weight569.48 g/mol
Exact Mass569.12
IUPAC Name3-(pyridin-3-ylmethoxymethyl)-5-(thiophen-3-ylmethyl)-6,7-dihydro-4H-triazolo[1,5-a]pyrazine;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1cncc(COCc2nnn3c2CN(Cc2ccsc2)CC3)c1
InChIInChI=1S/C17H19N5OS.2C2HF3O2/c1-2-14(8-18-4-1)11-23-12-16-17-10-21(5-6-22(17)20-19-16)9-15-3-7-24-13-15;2*3-2(4,5)1(6)7/h1-4,7-8,13H,5-6,9-12H2;2*(H,6,7)
InChIKeyADNLHRGXTVDRQP-UHFFFAOYSA-N
XLogP3.73
TPSA130.67 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.48
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

3-(pyridin-3-ylmethoxymethyl)-5-(thiophen-3-ylmethyl)-6,7-dihydro-4H-triazolo[1,5-a]pyrazine
CID 97405145
[1-methyl-7-(pyridin-2-ylmethoxymethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]-thiophen-3-ylmethanone
CID 118743623
[1-methyl-7-(pyridin-2-ylmethoxymethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]-thiophen-2-ylmethanone
CID 118744214
1-methyl-5-[(5-methylthiophen-2-yl)methyl]-7-(pyridin-2-ylmethoxymethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridine
CID 118745874
N-[(3-pyridin-4-yl-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-6-yl)methyl]thiophene-3-carboxamide;2,2,2-trifluoroacetic acid
CID 118743000
[1-methyl-7-(pyridin-2-ylmethoxymethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid
CID 118743622
[1-methyl-7-(pyridin-2-ylmethoxymethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]-thiophen-2-ylmethanone;2,2,2-trifluoroacetic acid
CID 118744213
1-methyl-5-[(5-methylthiophen-2-yl)methyl]-7-(pyridin-2-ylmethoxymethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridine;bis(2,2,2-trifluoroacetic acid)
CID 118745873
3-(pyridin-3-ylmethoxymethyl)-7-(thiophen-2-ylmethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine;bis(2,2,2-trifluoroacetic acid)
CID 118746116
3-(pyridin-3-ylmethoxymethyl)-7-(thiophen-3-ylmethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine;bis(2,2,2-trifluoroacetic acid)
CID 118746382
(2S)-4-[(4-fluorophenyl)methyl]-2-(6-thiophen-2-yltriazolo[1,5-a]pyridin-3-yl)morpholine
CID 124244190
(2R)-4-[(4-fluorophenyl)methyl]-2-(6-thiophen-2-yltriazolo[1,5-a]pyridin-3-yl)morpholine
CID 124244191

Frequently Asked Questions

What is the IUPAC name of 3-(pyridin-3-ylmethoxymethyl)-5-(thiophen-3-ylmethyl)-6,7-dihydro-4H-triazolo[1,5-a]pyrazine;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 3-(pyridin-3-ylmethoxymethyl)-5-(thiophen-3-ylmethyl)-6,7-dihydro-4H-triazolo[1,5-a]pyrazine;bis(2,2,2-trifluoroacetic acid) (CID 118746028) is 3-(pyridin-3-ylmethoxymethyl)-5-(thiophen-3-ylmethyl)-6,7-dihydro-4H-triazolo[1,5-a]pyrazine;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 3-(pyridin-3-ylmethoxymethyl)-5-(thiophen-3-ylmethyl)-6,7-dihydro-4H-triazolo[1,5-a]pyrazine;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 3-(pyridin-3-ylmethoxymethyl)-5-(thiophen-3-ylmethyl)-6,7-dihydro-4H-triazolo[1,5-a]pyrazine;bis(2,2,2-trifluoroacetic acid) is O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1cncc(COCc2nnn3c2CN(Cc2ccsc2)CC3)c1.
What is the InChIKey of 3-(pyridin-3-ylmethoxymethyl)-5-(thiophen-3-ylmethyl)-6,7-dihydro-4H-triazolo[1,5-a]pyrazine;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is ADNLHRGXTVDRQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N5OS.2C2HF3O2/c1-2-14(8-18-4-1)11-23-12-16-17-10-21(5-6-22(17)20-19-16)9-15-3-7-24-13-15;2*3-2(4,5)1(6)7/h1-4,7-8,13H,5-6,9-12H2;2*(H,6,7).
What are the key properties of 3-(pyridin-3-ylmethoxymethyl)-5-(thiophen-3-ylmethyl)-6,7-dihydro-4H-triazolo[1,5-a]pyrazine;bis(2,2,2-trifluoroacetic acid)?
3-(pyridin-3-ylmethoxymethyl)-5-(thiophen-3-ylmethyl)-6,7-dihydro-4H-triazolo[1,5-a]pyrazine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 569.48 g/mol, XLogP of 3.73, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(pyridin-3-ylmethoxymethyl)-5-(thiophen-3-ylmethyl)-6,7-dihydro-4H-triazolo[1,5-a]pyrazine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 118746028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).