[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

C20H20F3N5O4S — CID 118743622

IUPAC[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
SMILESCn1nnc2c1C(COCc1ccccn1)CN(C(=O)c1ccsc1)C2.O=C(O)C(F)(F)F
InChIInChI=1S/C18H19N5O2S.C2HF3O2/c1-22-17-14(10-25-11-15-4-2-3-6-19-15)8-23(9-16(17)20-21-22)18(24)13-5-7-26-12-13;3-2(4,5)1(6)7/h2-7,12,14H,8-11H2,1H3;(H,6,7)
InChIKeyXGLDTXXDKRUODI-UHFFFAOYSA-N
MW483.47 g/mol
LogP2.86
Rot. Bonds5

About [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

[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 (PubChem CID 118743622) has the molecular formula C20H20F3N5O4S and a molecular weight of 483.47 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID118743622
Molecular FormulaC20H20F3N5O4S
Molecular Weight483.47 g/mol
Exact Mass483.12
IUPAC Name[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
SMILESCn1nnc2c1C(COCc1ccccn1)CN(C(=O)c1ccsc1)C2.O=C(O)C(F)(F)F
InChIInChI=1S/C18H19N5O2S.C2HF3O2/c1-22-17-14(10-25-11-15-4-2-3-6-19-15)8-23(9-16(17)20-21-22)18(24)13-5-7-26-12-13;3-2(4,5)1(6)7/h2-7,12,14H,8-11H2,1H3;(H,6,7)
InChIKeyXGLDTXXDKRUODI-UHFFFAOYSA-N
XLogP2.86
TPSA110.44 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.47
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze [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 with MolForge

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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
[(7R,8aS)-7-(pyridin-2-ylmethoxy)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-thiophen-3-ylmethanone
CID 97458442
N-[(3-pyridin-4-yl-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-6-yl)methyl]thiophene-3-carboxamide
CID 118743001
[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-2-ylmethanone;2,2,2-trifluoroacetic acid
CID 118744213
N-[(3-pyridin-3-yl-4,6,7,8-tetrahydrotriazolo[5,1-c][1,4]oxazepin-7-yl)methyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid
CID 118745463
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)-5-(thiophen-3-ylmethyl)-6,7-dihydro-4H-triazolo[1,5-a]pyrazine;bis(2,2,2-trifluoroacetic acid)
CID 118746028
N-[(3-pyridin-3-yl-4,6,7,8-tetrahydrotriazolo[5,1-c][1,4]oxazepin-7-yl)methyl]thiophene-3-carboxamide;2,2,2-trifluoroacetic acid
CID 155823429

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is Cn1nnc2c1C(COCc1ccccn1)CN(C(=O)c1ccsc1)C2.O=C(O)C(F)(F)F.
What is the InChIKey of [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?
The InChIKey is XGLDTXXDKRUODI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N5O2S.C2HF3O2/c1-22-17-14(10-25-11-15-4-2-3-6-19-15)8-23(9-16(17)20-21-22)18(24)13-5-7-26-12-13;3-2(4,5)1(6)7/h2-7,12,14H,8-11H2,1H3;(H,6,7).
What are the key properties of [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?
[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 has a molecular weight of 483.47 g/mol, XLogP of 2.86, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 118743622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).