3-benzyl-5-(diethoxymethyl)-6H-triazolo[4,5-d]pyrimidin-7-one

C16H19N5O3 — CID 135818448

IUPAC3-benzyl-5-(diethoxymethyl)-6H-triazolo[4,5-d]pyrimidin-7-one
SMILESCCOC(OCC)c1nc2c(nnn2Cc2ccccc2)c(=O)[nH]1
InChIInChI=1S/C16H19N5O3/c1-3-23-16(24-4-2)13-17-14-12(15(22)18-13)19-20-21(14)10-11-8-6-5-7-9-11/h5-9,16H,3-4,10H2,1-2H3,(H,17,18,22)
InChIKeyDSDXQPHWULAKDU-UHFFFAOYSA-N
MW329.36 g/mol
LogP1.63
Rot. Bonds7

About 3-benzyl-5-(diethoxymethyl)-6H-triazolo[4,5-d]pyrimidin-7-one

3-benzyl-5-(diethoxymethyl)-6H-triazolo[4,5-d]pyrimidin-7-one (PubChem CID 135818448) has the molecular formula C16H19N5O3 and a molecular weight of 329.36 g/mol. Its IUPAC name is 3-benzyl-5-(diethoxymethyl)-6H-triazolo[4,5-d]pyrimidin-7-one.

Molecular Properties

Compound Name3-benzyl-5-(diethoxymethyl)-6H-triazolo[4,5-d]pyrimidin-7-one
PubChem CID135818448
Molecular FormulaC16H19N5O3
Molecular Weight329.36 g/mol
Exact Mass329.15
IUPAC Name3-benzyl-5-(diethoxymethyl)-6H-triazolo[4,5-d]pyrimidin-7-one
SMILESCCOC(OCC)c1nc2c(nnn2Cc2ccccc2)c(=O)[nH]1
InChIInChI=1S/C16H19N5O3/c1-3-23-16(24-4-2)13-17-14-12(15(22)18-13)19-20-21(14)10-11-8-6-5-7-9-11/h5-9,16H,3-4,10H2,1-2H3,(H,17,18,22)
InChIKeyDSDXQPHWULAKDU-UHFFFAOYSA-N
XLogP1.63
TPSA94.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.36
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

9-benzyl-8-benzylsulfanyl-2-(diethoxymethyl)-1H-purin-6-one
CID 135499904
3,5-dibenzyl-6H-triazolo[4,5-d]pyrimidin-7-one
CID 135413815
3-benzyl-5-phenyl-6H-triazolo[4,5-d]pyrimidin-7-one
CID 135818451
3-benzyl-5-piperidin-1-ium-4-yl-6H-triazolo[4,5-d]pyrimidin-7-one
CID 135617351
3-benzyl-5-[(4-fluorophenyl)methylsulfanyl]-6H-triazolo[4,5-d]pyrimidin-7-one
CID 135413834
3-benzyl-5-[1-[(2S)-2-phenylbutanoyl]piperidin-4-yl]-6H-triazolo[4,5-d]pyrimidin-7-one
CID 136698918
3-[(3-chlorophenyl)methyl]-7-oxo-N-propan-2-yl-6H-triazolo[4,5-d]pyrimidine-5-carboxamide
CID 135459629
3-benzyl-5-[1-(2-ethylbutanoyl)piperidin-3-yl]-6H-triazolo[4,5-d]pyrimidin-7-one
CID 135462771
3-benzyl-5-(1-butanoylpiperidin-3-yl)-6H-triazolo[4,5-d]pyrimidin-7-one
CID 135477756
3-benzyl-5-[(3S)-1-(2,2-dimethylpropanoyl)piperidin-3-yl]-6H-triazolo[4,5-d]pyrimidin-7-one
CID 135624189
3-benzyl-5-[(3S)-1-butanoylpiperidin-3-yl]-6H-triazolo[4,5-d]pyrimidin-7-one
CID 135906725
3-benzyl-5-[(3R)-1-pentanoylpiperidin-3-yl]-6H-triazolo[4,5-d]pyrimidin-7-one
CID 135740549

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-5-(diethoxymethyl)-6H-triazolo[4,5-d]pyrimidin-7-one?
The IUPAC name of 3-benzyl-5-(diethoxymethyl)-6H-triazolo[4,5-d]pyrimidin-7-one (CID 135818448) is 3-benzyl-5-(diethoxymethyl)-6H-triazolo[4,5-d]pyrimidin-7-one.
What is the SMILES notation for 3-benzyl-5-(diethoxymethyl)-6H-triazolo[4,5-d]pyrimidin-7-one?
The canonical SMILES for 3-benzyl-5-(diethoxymethyl)-6H-triazolo[4,5-d]pyrimidin-7-one is CCOC(OCC)c1nc2c(nnn2Cc2ccccc2)c(=O)[nH]1.
What is the InChIKey of 3-benzyl-5-(diethoxymethyl)-6H-triazolo[4,5-d]pyrimidin-7-one?
The InChIKey is DSDXQPHWULAKDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N5O3/c1-3-23-16(24-4-2)13-17-14-12(15(22)18-13)19-20-21(14)10-11-8-6-5-7-9-11/h5-9,16H,3-4,10H2,1-2H3,(H,17,18,22).
What are the key properties of 3-benzyl-5-(diethoxymethyl)-6H-triazolo[4,5-d]pyrimidin-7-one?
3-benzyl-5-(diethoxymethyl)-6H-triazolo[4,5-d]pyrimidin-7-one has a molecular weight of 329.36 g/mol, XLogP of 1.63, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-5-(diethoxymethyl)-6H-triazolo[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 135818448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).