2-methoxy-1-[1-methyl-7-(pyridin-2-ylmethoxymethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]ethanone;2,2,2-trifluoroacetic acid

C18H22F3N5O5 — CID 155824229

IUPAC2-methoxy-1-[1-methyl-7-(pyridin-2-ylmethoxymethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]ethanone;2,2,2-trifluoroacetic acid
SMILESCOCC(=O)N1Cc2nnn(C)c2C(COCc2ccccn2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H21N5O3.C2HF3O2/c1-20-16-12(9-24-10-13-5-3-4-6-17-13)7-21(15(22)11-23-2)8-14(16)18-19-20;3-2(4,5)1(6)7/h3-6,12H,7-11H2,1-2H3;(H,6,7)
InChIKeyDTHZKAAWCULCOW-UHFFFAOYSA-N
MW445.40 g/mol
LogP1.13
Rot. Bonds6

About 2-methoxy-1-[1-methyl-7-(pyridin-2-ylmethoxymethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]ethanone;2,2,2-trifluoroacetic acid

2-methoxy-1-[1-methyl-7-(pyridin-2-ylmethoxymethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]ethanone;2,2,2-trifluoroacetic acid (PubChem CID 155824229) has the molecular formula C18H22F3N5O5 and a molecular weight of 445.40 g/mol. Its IUPAC name is 2-methoxy-1-[1-methyl-7-(pyridin-2-ylmethoxymethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]ethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-methoxy-1-[1-methyl-7-(pyridin-2-ylmethoxymethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]ethanone;2,2,2-trifluoroacetic acid
PubChem CID155824229
Molecular FormulaC18H22F3N5O5
Molecular Weight445.40 g/mol
Exact Mass445.16
IUPAC Name2-methoxy-1-[1-methyl-7-(pyridin-2-ylmethoxymethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]ethanone;2,2,2-trifluoroacetic acid
SMILESCOCC(=O)N1Cc2nnn(C)c2C(COCc2ccccn2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H21N5O3.C2HF3O2/c1-20-16-12(9-24-10-13-5-3-4-6-17-13)7-21(15(22)11-23-2)8-14(16)18-19-20;3-2(4,5)1(6)7/h3-6,12H,7-11H2,1-2H3;(H,6,7)
InChIKeyDTHZKAAWCULCOW-UHFFFAOYSA-N
XLogP1.13
TPSA119.67 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.40
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-methoxy-1-[1-methyl-7-(pyridin-2-ylmethoxymethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]ethanone;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

2-methoxy-N-[(3-pyridin-4-yl-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-6-yl)methyl]acetamide
CID 118743015
2-ethoxy-1-[1-methyl-7-(pyridin-2-ylmethoxymethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]ethanone
CID 118743588
N,N,1-trimethyl-7-(pyridin-3-ylmethoxymethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridine-5-carboxamide
CID 118743628
2-(dimethylamino)-1-[1-methyl-7-(pyridin-2-ylmethoxymethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]ethanone
CID 118746147
1-(3-methyl-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-6-yl)-N-(pyridin-2-ylmethyl)methanamine;2,2,2-trifluoroacetic acid
CID 118742813
2-methoxy-N-[(3-pyridin-4-yl-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-6-yl)methyl]acetamide;2,2,2-trifluoroacetic acid
CID 118743014
2-ethoxy-1-[1-methyl-7-(pyridin-2-ylmethoxymethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]ethanone;2,2,2-trifluoroacetic acid
CID 118743587
2,2,2-trifluoroacetic acid;N,N,1-trimethyl-7-(pyridin-3-ylmethoxymethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridine-5-carboxamide
CID 118743627
7-(cyclopropylmethoxymethyl)-2-(pyridin-2-ylmethyl)-5,7-dihydro-4H-pyrano[3,4-c]pyrazole;2,2,2-trifluoroacetic acid
CID 118744324
1-methyl-4-(phenylmethoxymethyl)-5-(pyridin-4-ylmethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridine;bis(2,2,2-trifluoroacetic acid)
CID 118745774
N,N-dimethyl-2-[[1-methyl-6-[(6-methyl-2-pyridinyl)methyl]-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-3-yl]methoxy]acetamide;bis(2,2,2-trifluoroacetic acid)
CID 118745834
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

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-1-[1-methyl-7-(pyridin-2-ylmethoxymethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]ethanone;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-methoxy-1-[1-methyl-7-(pyridin-2-ylmethoxymethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]ethanone;2,2,2-trifluoroacetic acid (CID 155824229) is 2-methoxy-1-[1-methyl-7-(pyridin-2-ylmethoxymethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]ethanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-methoxy-1-[1-methyl-7-(pyridin-2-ylmethoxymethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]ethanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-methoxy-1-[1-methyl-7-(pyridin-2-ylmethoxymethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]ethanone;2,2,2-trifluoroacetic acid is COCC(=O)N1Cc2nnn(C)c2C(COCc2ccccn2)C1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-methoxy-1-[1-methyl-7-(pyridin-2-ylmethoxymethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]ethanone;2,2,2-trifluoroacetic acid?
The InChIKey is DTHZKAAWCULCOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N5O3.C2HF3O2/c1-20-16-12(9-24-10-13-5-3-4-6-17-13)7-21(15(22)11-23-2)8-14(16)18-19-20;3-2(4,5)1(6)7/h3-6,12H,7-11H2,1-2H3;(H,6,7).
What are the key properties of 2-methoxy-1-[1-methyl-7-(pyridin-2-ylmethoxymethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]ethanone;2,2,2-trifluoroacetic acid?
2-methoxy-1-[1-methyl-7-(pyridin-2-ylmethoxymethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]ethanone;2,2,2-trifluoroacetic acid has a molecular weight of 445.40 g/mol, XLogP of 1.13, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-1-[1-methyl-7-(pyridin-2-ylmethoxymethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]ethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155824229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).