1-[1-methyl-7-(phenylmethoxymethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]propan-1-one

C17H22N4O2 — CID 131644405

IUPAC1-[1-methyl-7-(phenylmethoxymethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]propan-1-one
SMILESCCC(=O)N1Cc2nnn(C)c2C(COCc2ccccc2)C1
InChIInChI=1S/C17H22N4O2/c1-3-16(22)21-9-14(17-15(10-21)18-19-20(17)2)12-23-11-13-7-5-4-6-8-13/h4-8,14H,3,9-12H2,1-2H3
InChIKeyLZWGKNWLZKMCDZ-UHFFFAOYSA-N
MW314.39 g/mol
LogP1.87
Rot. Bonds5

About 1-[1-methyl-7-(phenylmethoxymethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]propan-1-one

1-[1-methyl-7-(phenylmethoxymethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]propan-1-one (PubChem CID 131644405) has the molecular formula C17H22N4O2 and a molecular weight of 314.39 g/mol. Its IUPAC name is 1-[1-methyl-7-(phenylmethoxymethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]propan-1-one.

Molecular Properties

Compound Name1-[1-methyl-7-(phenylmethoxymethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]propan-1-one
PubChem CID131644405
Molecular FormulaC17H22N4O2
Molecular Weight314.39 g/mol
Exact Mass314.17
IUPAC Name1-[1-methyl-7-(phenylmethoxymethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]propan-1-one
SMILESCCC(=O)N1Cc2nnn(C)c2C(COCc2ccccc2)C1
InChIInChI=1S/C17H22N4O2/c1-3-16(22)21-9-14(17-15(10-21)18-19-20(17)2)12-23-11-13-7-5-4-6-8-13/h4-8,14H,3,9-12H2,1-2H3
InChIKeyLZWGKNWLZKMCDZ-UHFFFAOYSA-N
XLogP1.87
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.39
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-ethoxy-1-[(7S)-1-methyl-7-(pyridin-2-ylmethoxymethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]ethanone
CID 97368963
5-(cyclopropylmethyl)-1-methyl-7-(phenylmethoxymethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridine
CID 131662945
N,N-dimethyl-2-[1-methyl-7-(phenylmethoxymethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]ethanamine
CID 134072220
5-(cyclobutylmethyl)-1-methyl-7-(phenylmethoxymethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridine
CID 134072219
5-[(4-fluorophenyl)methyl]-1-methyl-7-(phenylmethoxymethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridine;2,2,2-trifluoroacetic acid
CID 155844898
(7R)-5-(furan-3-ylmethyl)-1-methyl-7-(phenylmethoxymethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridine
CID 97406253
1-methyl-7-(phenylmethoxymethyl)-5-(pyridin-3-ylmethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridine;bis(2,2,2-trifluoroacetic acid)
CID 155824961
1-methyl-5-[(1-methylpyrazol-4-yl)methyl]-7-(phenylmethoxymethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridine;2,2,2-trifluoroacetic acid
CID 155842050
1-methyl-5-(oxan-4-ylmethyl)-7-(phenylmethoxymethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridine;2,2,2-trifluoroacetic acid
CID 155824715
[1-methyl-7-(pyridin-4-ylmethoxymethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]-(4-methylthiophen-2-yl)methanone
CID 155874434
furan-2-yl-[(7R)-7-(methoxymethyl)-1-methyl-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]methanone
CID 97383259
2-(cyclohexen-1-yl)-1-[(7S)-7-(ethoxymethyl)-1-methyl-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]ethanone
CID 97468638

Frequently Asked Questions

What is the IUPAC name of 1-[1-methyl-7-(phenylmethoxymethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]propan-1-one?
The IUPAC name of 1-[1-methyl-7-(phenylmethoxymethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]propan-1-one (CID 131644405) is 1-[1-methyl-7-(phenylmethoxymethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]propan-1-one.
What is the SMILES notation for 1-[1-methyl-7-(phenylmethoxymethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]propan-1-one?
The canonical SMILES for 1-[1-methyl-7-(phenylmethoxymethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]propan-1-one is CCC(=O)N1Cc2nnn(C)c2C(COCc2ccccc2)C1.
What is the InChIKey of 1-[1-methyl-7-(phenylmethoxymethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]propan-1-one?
The InChIKey is LZWGKNWLZKMCDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O2/c1-3-16(22)21-9-14(17-15(10-21)18-19-20(17)2)12-23-11-13-7-5-4-6-8-13/h4-8,14H,3,9-12H2,1-2H3.
What are the key properties of 1-[1-methyl-7-(phenylmethoxymethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]propan-1-one?
1-[1-methyl-7-(phenylmethoxymethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]propan-1-one has a molecular weight of 314.39 g/mol, XLogP of 1.87, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-methyl-7-(phenylmethoxymethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]propan-1-one is sourced from PubChem (CID 131644405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).