3-benzyl-5-piperidin-1-ium-4-yl-6H-triazolo[4,5-d]pyrimidin-7-one

C16H19N6O+ — CID 135617351

IUPAC3-benzyl-5-piperidin-1-ium-4-yl-6H-triazolo[4,5-d]pyrimidin-7-one
SMILESO=c1[nH]c(C2CC[NH2+]CC2)nc2c1nnn2Cc1ccccc1
InChIInChI=1S/C16H18N6O/c23-16-13-15(18-14(19-16)12-6-8-17-9-7-12)22(21-20-13)10-11-4-2-1-3-5-11/h1-5,12,17H,6-10H2,(H,18,19,23)/p+1
InChIKeyWXMTWTNMRIZATR-UHFFFAOYSA-O
MW311.37 g/mol
LogP0.00
Rot. Bonds3

About 3-benzyl-5-piperidin-1-ium-4-yl-6H-triazolo[4,5-d]pyrimidin-7-one

3-benzyl-5-piperidin-1-ium-4-yl-6H-triazolo[4,5-d]pyrimidin-7-one (PubChem CID 135617351) has the molecular formula C16H19N6O+ and a molecular weight of 311.37 g/mol. Its IUPAC name is 3-benzyl-5-piperidin-1-ium-4-yl-6H-triazolo[4,5-d]pyrimidin-7-one.

Molecular Properties

Compound Name3-benzyl-5-piperidin-1-ium-4-yl-6H-triazolo[4,5-d]pyrimidin-7-one
PubChem CID135617351
Molecular FormulaC16H19N6O+
Molecular Weight311.37 g/mol
Exact Mass311.16
IUPAC Name3-benzyl-5-piperidin-1-ium-4-yl-6H-triazolo[4,5-d]pyrimidin-7-one
SMILESO=c1[nH]c(C2CC[NH2+]CC2)nc2c1nnn2Cc1ccccc1
InChIInChI=1S/C16H18N6O/c23-16-13-15(18-14(19-16)12-6-8-17-9-7-12)22(21-20-13)10-11-4-2-1-3-5-11/h1-5,12,17H,6-10H2,(H,18,19,23)/p+1
InChIKeyWXMTWTNMRIZATR-UHFFFAOYSA-O
XLogP0.00
TPSA93.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.37
LogP ≤ 50.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(4-fluorophenyl)methyl]-5-piperidin-1-ium-4-yl-6H-triazolo[4,5-d]pyrimidin-7-one
CID 135617353
3-benzyl-5-[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]-6H-triazolo[4,5-d]pyrimidin-7-one
CID 135470105
3-benzyl-5-[1-[(2S)-2-phenylbutanoyl]piperidin-4-yl]-6H-triazolo[4,5-d]pyrimidin-7-one
CID 136698918
5-(1-benzoylpiperidin-4-yl)-3-[(4-fluorophenyl)methyl]-6H-triazolo[4,5-d]pyrimidin-7-one
CID 135450414
3-benzyl-5-[1-(3-chlorobenzoyl)piperidin-4-yl]-6H-triazolo[4,5-d]pyrimidin-7-one
CID 135470114
3-benzyl-5-[(3S)-1-butanoylpiperidin-3-yl]-6H-triazolo[4,5-d]pyrimidin-7-one
CID 135906725
3-benzyl-5-[(3S)-1-(2,2-dimethylpropanoyl)piperidin-3-yl]-6H-triazolo[4,5-d]pyrimidin-7-one
CID 135624189
3-benzyl-5-(1-butanoylpiperidin-3-yl)-6H-triazolo[4,5-d]pyrimidin-7-one
CID 135477756
5-[1-(benzenesulfonyl)piperidin-4-yl]-3-[(4-methylphenyl)methyl]-6H-triazolo[4,5-d]pyrimidin-7-one
CID 135450625
3-benzyl-5-[1-(3-fluorobenzoyl)piperidin-4-yl]-6H-triazolo[4,5-d]pyrimidin-7-one
CID 135470113
3-benzyl-5-[(3S)-1-(3,3-dimethylbutanoyl)piperidin-3-yl]-6H-triazolo[4,5-d]pyrimidin-7-one
CID 135624183
3,5-dibenzyl-6H-triazolo[4,5-d]pyrimidin-7-one
CID 135413815

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-5-piperidin-1-ium-4-yl-6H-triazolo[4,5-d]pyrimidin-7-one?
The IUPAC name of 3-benzyl-5-piperidin-1-ium-4-yl-6H-triazolo[4,5-d]pyrimidin-7-one (CID 135617351) is 3-benzyl-5-piperidin-1-ium-4-yl-6H-triazolo[4,5-d]pyrimidin-7-one.
What is the SMILES notation for 3-benzyl-5-piperidin-1-ium-4-yl-6H-triazolo[4,5-d]pyrimidin-7-one?
The canonical SMILES for 3-benzyl-5-piperidin-1-ium-4-yl-6H-triazolo[4,5-d]pyrimidin-7-one is O=c1[nH]c(C2CC[NH2+]CC2)nc2c1nnn2Cc1ccccc1.
What is the InChIKey of 3-benzyl-5-piperidin-1-ium-4-yl-6H-triazolo[4,5-d]pyrimidin-7-one?
The InChIKey is WXMTWTNMRIZATR-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H18N6O/c23-16-13-15(18-14(19-16)12-6-8-17-9-7-12)22(21-20-13)10-11-4-2-1-3-5-11/h1-5,12,17H,6-10H2,(H,18,19,23)/p+1.
What are the key properties of 3-benzyl-5-piperidin-1-ium-4-yl-6H-triazolo[4,5-d]pyrimidin-7-one?
3-benzyl-5-piperidin-1-ium-4-yl-6H-triazolo[4,5-d]pyrimidin-7-one has a molecular weight of 311.37 g/mol, XLogP of 0.00, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-5-piperidin-1-ium-4-yl-6H-triazolo[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 135617351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).