5-(1-benzoylpiperidin-3-yl)-3-benzyl-6H-triazolo[4,5-d]pyrimidin-7-one

C23H22N6O2 — CID 135450635

IUPAC5-(1-benzoylpiperidin-3-yl)-3-benzyl-6H-triazolo[4,5-d]pyrimidin-7-one
SMILESO=C(c1ccccc1)N1CCCC(c2nc3c(nnn3Cc3ccccc3)c(=O)[nH]2)C1
InChIInChI=1S/C23H22N6O2/c30-22-19-21(29(27-26-19)14-16-8-3-1-4-9-16)24-20(25-22)18-12-7-13-28(15-18)23(31)17-10-5-2-6-11-17/h1-6,8-11,18H,7,12-15H2,(H,24,25,30)
InChIKeyLPIUNLQZZIKWNV-UHFFFAOYSA-N
MW414.47 g/mol
LogP2.58
Rot. Bonds4

About 5-(1-benzoylpiperidin-3-yl)-3-benzyl-6H-triazolo[4,5-d]pyrimidin-7-one

5-(1-benzoylpiperidin-3-yl)-3-benzyl-6H-triazolo[4,5-d]pyrimidin-7-one (PubChem CID 135450635) has the molecular formula C23H22N6O2 and a molecular weight of 414.47 g/mol. Its IUPAC name is 5-(1-benzoylpiperidin-3-yl)-3-benzyl-6H-triazolo[4,5-d]pyrimidin-7-one.

Molecular Properties

Compound Name5-(1-benzoylpiperidin-3-yl)-3-benzyl-6H-triazolo[4,5-d]pyrimidin-7-one
PubChem CID135450635
Molecular FormulaC23H22N6O2
Molecular Weight414.47 g/mol
Exact Mass414.18
IUPAC Name5-(1-benzoylpiperidin-3-yl)-3-benzyl-6H-triazolo[4,5-d]pyrimidin-7-one
SMILESO=C(c1ccccc1)N1CCCC(c2nc3c(nnn3Cc3ccccc3)c(=O)[nH]2)C1
InChIInChI=1S/C23H22N6O2/c30-22-19-21(29(27-26-19)14-16-8-3-1-4-9-16)24-20(25-22)18-12-7-13-28(15-18)23(31)17-10-5-2-6-11-17/h1-6,8-11,18H,7,12-15H2,(H,24,25,30)
InChIKeyLPIUNLQZZIKWNV-UHFFFAOYSA-N
XLogP2.58
TPSA96.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.47
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-Benzyl-5-methyl-3H-[1,2,3]triazolo[4,5-d]pyrimidin-7-ol
CID 135447439
3-benzyl-3H-[1,2,3]triazolo[4,5-d]pyrimidin-7-ol
CID 135412542
5-Amino-N,1-dibenzyl-1H-1,2,3-triazole-4-carboxamide
CID 562160
3-(4-fluorobenzyl)-6-(2-oxo-2-(piperidin-1-yl)ethyl)-3H-[1,2,3]triazolo[4,5-d]pyrimidin-7(6H)-one
CID 3235807
3-[(4-Methylphenyl)methyl]-6-[2-oxo-2-(4-phenylpiperazin-1-YL)ethyl]-3H,6H,7H-[1,2,3]triazolo[4,5-D]pyrimidin-7-one
CID 3236484
3-[(4-Fluorophenyl)methyl]-6-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]triazolo[4,5-d]pyrimidin-7-one
CID 3238959
3-[(2-Fluorophenyl)methyl]-6-[2-oxo-2-(4-phenylpiperazin-1-YL)ethyl]-3H,6H,7H-[1,2,3]triazolo[4,5-D]pyrimidin-7-one
CID 3239357
N-cyclopentyl-2-[3-(4-fluorobenzyl)-7-oxo-3,7-dihydro-6H-[1,2,3]triazolo[4,5-d]pyrimidin-6-yl]acetamide
CID 3240769
6-(3-methylbenzyl)-3-(4-methylbenzyl)-3,6-dihydro-7H-[1,2,3]triazolo[4,5-d]pyrimidin-7-one
CID 3243814
6-[2-Oxo-2-(4-phenyl-1-piperazinyl)ethyl]-3-(phenylmethyl)-7-triazolo[4,5-d]pyrimidinone
CID 5310216
3-benzyl-6-cinnamyl-3H-[1,2,3]triazolo[4,5-d]pyrimidin-7(6H)-one
CID 5310258
3-Benzyl-6-[2-(4-chlorophenyl)-2-oxoethyl]triazolo[4,5-d]pyrimidin-7-one
CID 5310497

Frequently Asked Questions

What is the IUPAC name of 5-(1-benzoylpiperidin-3-yl)-3-benzyl-6H-triazolo[4,5-d]pyrimidin-7-one?
The IUPAC name of 5-(1-benzoylpiperidin-3-yl)-3-benzyl-6H-triazolo[4,5-d]pyrimidin-7-one (CID 135450635) is 5-(1-benzoylpiperidin-3-yl)-3-benzyl-6H-triazolo[4,5-d]pyrimidin-7-one.
What is the SMILES notation for 5-(1-benzoylpiperidin-3-yl)-3-benzyl-6H-triazolo[4,5-d]pyrimidin-7-one?
The canonical SMILES for 5-(1-benzoylpiperidin-3-yl)-3-benzyl-6H-triazolo[4,5-d]pyrimidin-7-one is O=C(c1ccccc1)N1CCCC(c2nc3c(nnn3Cc3ccccc3)c(=O)[nH]2)C1.
What is the InChIKey of 5-(1-benzoylpiperidin-3-yl)-3-benzyl-6H-triazolo[4,5-d]pyrimidin-7-one?
The InChIKey is LPIUNLQZZIKWNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N6O2/c30-22-19-21(29(27-26-19)14-16-8-3-1-4-9-16)24-20(25-22)18-12-7-13-28(15-18)23(31)17-10-5-2-6-11-17/h1-6,8-11,18H,7,12-15H2,(H,24,25,30).
What are the key properties of 5-(1-benzoylpiperidin-3-yl)-3-benzyl-6H-triazolo[4,5-d]pyrimidin-7-one?
5-(1-benzoylpiperidin-3-yl)-3-benzyl-6H-triazolo[4,5-d]pyrimidin-7-one has a molecular weight of 414.47 g/mol, XLogP of 2.58, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-benzoylpiperidin-3-yl)-3-benzyl-6H-triazolo[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 135450635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).