1-[2-(phenoxymethyl)-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]ethanone

C14H16N4O2 — CID 122195728

IUPAC1-[2-(phenoxymethyl)-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]ethanone
SMILESCC(=O)N1CCCn2nc(COc3ccccc3)nc21
InChIInChI=1S/C14H16N4O2/c1-11(19)17-8-5-9-18-14(17)15-13(16-18)10-20-12-6-3-2-4-7-12/h2-4,6-7H,5,8-10H2,1H3
InChIKeyVVNKJGAZNGDOQW-UHFFFAOYSA-N
MW272.31 g/mol
LogP1.61
Rot. Bonds3

About 1-[2-(phenoxymethyl)-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]ethanone

1-[2-(phenoxymethyl)-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]ethanone (PubChem CID 122195728) has the molecular formula C14H16N4O2 and a molecular weight of 272.31 g/mol. Its IUPAC name is 1-[2-(phenoxymethyl)-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]ethanone.

Molecular Properties

Compound Name1-[2-(phenoxymethyl)-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]ethanone
PubChem CID122195728
Molecular FormulaC14H16N4O2
Molecular Weight272.31 g/mol
Exact Mass272.13
IUPAC Name1-[2-(phenoxymethyl)-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]ethanone
SMILESCC(=O)N1CCCn2nc(COc3ccccc3)nc21
InChIInChI=1S/C14H16N4O2/c1-11(19)17-8-5-9-18-14(17)15-13(16-18)10-20-12-6-3-2-4-7-12/h2-4,6-7H,5,8-10H2,1H3
InChIKeyVVNKJGAZNGDOQW-UHFFFAOYSA-N
XLogP1.61
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.31
LogP ≤ 51.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[2-(phenoxymethyl)-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]ethanone with MolForge

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Related Compounds

1-[2-(phenoxymethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]ethanone
CID 122195692
1-[2-(pyridin-4-yloxymethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]ethanone
CID 122195716
2-[(3-methoxyphenoxy)methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine-8-carboxylic acid
CID 83965706
cyclobutyl-[2-(phenoxymethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]methanone
CID 122195697
furan-2-yl-[2-(phenoxymethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]methanone
CID 122195707
1-[4-methyl-2-(phenoxymethyl)pyrimidin-5-yl]ethanone
CID 62771886
6-(diethylamino)-2-(phenoxymethyl)pyrimidine-4-carboxylic acid
CID 82170225
1-(1-methyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)-2-phenoxyethanone
CID 136526912
2-(phenoxymethyl)-4-propan-2-ylpyrimidine-5-carboxylic acid
CID 62716397
6-chloro-2-(phenoxymethyl)pyrimidine-4-carboxylic acid
CID 82168815
1-[4-(2-phenoxyethyl)piperidin-1-yl]ethanone
CID 53150715
4-[2-cyclohexyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]-1-methylpiperidin-4-ol
CID 72852719

Frequently Asked Questions

What is the IUPAC name of 1-[2-(phenoxymethyl)-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]ethanone?
The IUPAC name of 1-[2-(phenoxymethyl)-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]ethanone (CID 122195728) is 1-[2-(phenoxymethyl)-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]ethanone.
What is the SMILES notation for 1-[2-(phenoxymethyl)-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]ethanone?
The canonical SMILES for 1-[2-(phenoxymethyl)-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]ethanone is CC(=O)N1CCCn2nc(COc3ccccc3)nc21.
What is the InChIKey of 1-[2-(phenoxymethyl)-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]ethanone?
The InChIKey is VVNKJGAZNGDOQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O2/c1-11(19)17-8-5-9-18-14(17)15-13(16-18)10-20-12-6-3-2-4-7-12/h2-4,6-7H,5,8-10H2,1H3.
What are the key properties of 1-[2-(phenoxymethyl)-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]ethanone?
1-[2-(phenoxymethyl)-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]ethanone has a molecular weight of 272.31 g/mol, XLogP of 1.61, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(phenoxymethyl)-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]ethanone is sourced from PubChem (CID 122195728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).