[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

C20H20F3N5O4S — CID 118744213

IUPAC[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
SMILESCn1nnc2c1C(COCc1ccccn1)CN(C(=O)c1cccs1)C2.O=C(O)C(F)(F)F
InChIInChI=1S/C18H19N5O2S.C2HF3O2/c1-22-17-13(11-25-12-14-5-2-3-7-19-14)9-23(10-15(17)20-21-22)18(24)16-6-4-8-26-16;3-2(4,5)1(6)7/h2-8,13H,9-12H2,1H3;(H,6,7)
InChIKeyBNKMNPSIWINYQY-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-2-ylmethanone;2,2,2-trifluoroacetic acid

[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 (PubChem CID 118744213) 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-2-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-2-ylmethanone;2,2,2-trifluoroacetic acid
PubChem CID118744213
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-2-ylmethanone;2,2,2-trifluoroacetic acid
SMILESCn1nnc2c1C(COCc1ccccn1)CN(C(=O)c1cccs1)C2.O=C(O)C(F)(F)F
InChIInChI=1S/C18H19N5O2S.C2HF3O2/c1-22-17-13(11-25-12-14-5-2-3-7-19-14)9-23(10-15(17)20-21-22)18(24)16-6-4-8-26-16;3-2(4,5)1(6)7/h2-8,13H,9-12H2,1H3;(H,6,7)
InChIKeyBNKMNPSIWINYQY-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-2-ylmethanone;2,2,2-trifluoroacetic acid with MolForge

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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-2-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-2-ylmethanone;2,2,2-trifluoroacetic acid (CID 118744213) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is Cn1nnc2c1C(COCc1ccccn1)CN(C(=O)c1cccs1)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-2-ylmethanone;2,2,2-trifluoroacetic acid?
The InChIKey is BNKMNPSIWINYQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N5O2S.C2HF3O2/c1-22-17-13(11-25-12-14-5-2-3-7-19-14)9-23(10-15(17)20-21-22)18(24)16-6-4-8-26-16;3-2(4,5)1(6)7/h2-8,13H,9-12H2,1H3;(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-2-ylmethanone;2,2,2-trifluoroacetic acid?
[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 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-2-ylmethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118744213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).