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

C18H18F3N5O3S — CID 171694392

IUPAC3-(pyridin-2-yloxymethyl)-7-(thiophen-2-ylmethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.c1ccc(OCc2nnc3n2CCN(Cc2cccs2)C3)nc1
InChIInChI=1S/C16H17N5OS.C2HF3O2/c1-2-6-17-16(5-1)22-12-15-19-18-14-11-20(7-8-21(14)15)10-13-4-3-9-23-13;3-2(4,5)1(6)7/h1-6,9H,7-8,10-12H2;(H,6,7)
InChIKeyFUXYLQBYAQFUAY-UHFFFAOYSA-N
MW441.44 g/mol
LogP2.96
Rot. Bonds5

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

3-(pyridin-2-yloxymethyl)-7-(thiophen-2-ylmethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine;2,2,2-trifluoroacetic acid (PubChem CID 171694392) has the molecular formula C18H18F3N5O3S and a molecular weight of 441.44 g/mol. Its IUPAC name is 3-(pyridin-2-yloxymethyl)-7-(thiophen-2-ylmethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-(pyridin-2-yloxymethyl)-7-(thiophen-2-ylmethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine;2,2,2-trifluoroacetic acid
PubChem CID171694392
Molecular FormulaC18H18F3N5O3S
Molecular Weight441.44 g/mol
Exact Mass441.11
IUPAC Name3-(pyridin-2-yloxymethyl)-7-(thiophen-2-ylmethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.c1ccc(OCc2nnc3n2CCN(Cc2cccs2)C3)nc1
InChIInChI=1S/C16H17N5OS.C2HF3O2/c1-2-6-17-16(5-1)22-12-15-19-18-14-11-20(7-8-21(14)15)10-13-4-3-9-23-13;3-2(4,5)1(6)7/h1-6,9H,7-8,10-12H2;(H,6,7)
InChIKeyFUXYLQBYAQFUAY-UHFFFAOYSA-N
XLogP2.96
TPSA93.37 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.44
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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Related Compounds

7-[(5-methylthiophen-2-yl)methyl]-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 171693929
7-(5-fluoropyrimidin-2-yl)-3-(pyridin-2-yloxymethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine;2,2,2-trifluoroacetic acid
CID 155855357
3-[(4-methylpiperazin-1-yl)methyl]-7-(thiophen-2-ylmethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine;tris(2,2,2-trifluoroacetic acid)
CID 118747255
2-methoxy-1-[3-(pyridin-2-yloxymethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]ethanone
CID 97405256
(4S,5S)-4-(pyridin-2-yloxymethyl)-7-(thiophen-2-ylmethyl)-2,7-diazaspiro[4.4]nonan-1-one;bis(2,2,2-trifluoroacetic acid)
CID 155832919
3-(pyridin-3-ylmethoxymethyl)-7-pyrimidin-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine;2,2,2-trifluoroacetic acid
CID 155843801
1-[6-(pyridin-2-yloxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-2-thiophen-2-ylethanone;2,2,2-trifluoroacetic acid
CID 155856702
[(2R)-oxolan-2-yl]-[3-(pyridin-2-yloxymethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]methanone
CID 97405403
4-methoxy-7-(thiophen-2-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;2,2,2-trifluoroacetic acid
CID 118743407
7-(furan-2-ylmethyl)-3-(pyrimidin-5-yloxymethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine;2,2,2-trifluoroacetic acid
CID 118745226
5-(prop-2-enoxymethyl)-2-(thiophen-2-ylmethyl)-3,4-dihydro-1H-2,7-naphthyridine;bis(2,2,2-trifluoroacetic acid)
CID 155828636
2-phenoxy-N-[(1S)-1-[7-(thiophen-2-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]acetamide
CID 42468636

Frequently Asked Questions

What is the IUPAC name of 3-(pyridin-2-yloxymethyl)-7-(thiophen-2-ylmethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-(pyridin-2-yloxymethyl)-7-(thiophen-2-ylmethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine;2,2,2-trifluoroacetic acid (CID 171694392) is 3-(pyridin-2-yloxymethyl)-7-(thiophen-2-ylmethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-(pyridin-2-yloxymethyl)-7-(thiophen-2-ylmethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-(pyridin-2-yloxymethyl)-7-(thiophen-2-ylmethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.c1ccc(OCc2nnc3n2CCN(Cc2cccs2)C3)nc1.
What is the InChIKey of 3-(pyridin-2-yloxymethyl)-7-(thiophen-2-ylmethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine;2,2,2-trifluoroacetic acid?
The InChIKey is FUXYLQBYAQFUAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N5OS.C2HF3O2/c1-2-6-17-16(5-1)22-12-15-19-18-14-11-20(7-8-21(14)15)10-13-4-3-9-23-13;3-2(4,5)1(6)7/h1-6,9H,7-8,10-12H2;(H,6,7).
What are the key properties of 3-(pyridin-2-yloxymethyl)-7-(thiophen-2-ylmethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine;2,2,2-trifluoroacetic acid?
3-(pyridin-2-yloxymethyl)-7-(thiophen-2-ylmethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine;2,2,2-trifluoroacetic acid has a molecular weight of 441.44 g/mol, XLogP of 2.96, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(pyridin-2-yloxymethyl)-7-(thiophen-2-ylmethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 171694392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).