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

C17H23N5O3 — CID 118743588

IUPAC2-ethoxy-1-[1-methyl-7-(pyridin-2-ylmethoxymethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]ethanone
SMILESCCOCC(=O)N1Cc2nnn(C)c2C(COCc2ccccn2)C1
InChIInChI=1S/C17H23N5O3/c1-3-24-12-16(23)22-8-13(17-15(9-22)19-20-21(17)2)10-25-11-14-6-4-5-7-18-14/h4-7,13H,3,8-12H2,1-2H3
InChIKeySTMVVKSBLXCRFA-UHFFFAOYSA-N
MW345.40 g/mol
LogP0.89
Rot. Bonds7

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

2-ethoxy-1-[1-methyl-7-(pyridin-2-ylmethoxymethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]ethanone (PubChem CID 118743588) has the molecular formula C17H23N5O3 and a molecular weight of 345.40 g/mol. Its IUPAC name is 2-ethoxy-1-[1-methyl-7-(pyridin-2-ylmethoxymethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]ethanone.

Molecular Properties

Compound Name2-ethoxy-1-[1-methyl-7-(pyridin-2-ylmethoxymethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]ethanone
PubChem CID118743588
Molecular FormulaC17H23N5O3
Molecular Weight345.40 g/mol
Exact Mass345.18
IUPAC Name2-ethoxy-1-[1-methyl-7-(pyridin-2-ylmethoxymethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]ethanone
SMILESCCOCC(=O)N1Cc2nnn(C)c2C(COCc2ccccn2)C1
InChIInChI=1S/C17H23N5O3/c1-3-24-12-16(23)22-8-13(17-15(9-22)19-20-21(17)2)10-25-11-14-6-4-5-7-18-14/h4-7,13H,3,8-12H2,1-2H3
InChIKeySTMVVKSBLXCRFA-UHFFFAOYSA-N
XLogP0.89
TPSA82.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 50.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-1-[1-methyl-7-(pyridin-2-ylmethoxymethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]ethanone?
The IUPAC name of 2-ethoxy-1-[1-methyl-7-(pyridin-2-ylmethoxymethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]ethanone (CID 118743588) is 2-ethoxy-1-[1-methyl-7-(pyridin-2-ylmethoxymethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]ethanone.
What is the SMILES notation for 2-ethoxy-1-[1-methyl-7-(pyridin-2-ylmethoxymethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]ethanone?
The canonical SMILES for 2-ethoxy-1-[1-methyl-7-(pyridin-2-ylmethoxymethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]ethanone is CCOCC(=O)N1Cc2nnn(C)c2C(COCc2ccccn2)C1.
What is the InChIKey of 2-ethoxy-1-[1-methyl-7-(pyridin-2-ylmethoxymethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]ethanone?
The InChIKey is STMVVKSBLXCRFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N5O3/c1-3-24-12-16(23)22-8-13(17-15(9-22)19-20-21(17)2)10-25-11-14-6-4-5-7-18-14/h4-7,13H,3,8-12H2,1-2H3.
What are the key properties of 2-ethoxy-1-[1-methyl-7-(pyridin-2-ylmethoxymethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]ethanone?
2-ethoxy-1-[1-methyl-7-(pyridin-2-ylmethoxymethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]ethanone has a molecular weight of 345.40 g/mol, XLogP of 0.89, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-1-[1-methyl-7-(pyridin-2-ylmethoxymethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]ethanone is sourced from PubChem (CID 118743588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).