3-[(4-fluorophenyl)methyl]-5-piperidin-1-ium-4-yl-6H-triazolo[4,5-d]pyrimidin-7-one

C16H18FN6O+ — CID 135617353

IUPAC3-[(4-fluorophenyl)methyl]-5-piperidin-1-ium-4-yl-6H-triazolo[4,5-d]pyrimidin-7-one
SMILESO=c1[nH]c(C2CC[NH2+]CC2)nc2c1nnn2Cc1ccc(F)cc1
InChIInChI=1S/C16H17FN6O/c17-12-3-1-10(2-4-12)9-23-15-13(21-22-23)16(24)20-14(19-15)11-5-7-18-8-6-11/h1-4,11,18H,5-9H2,(H,19,20,24)/p+1
InChIKeyYHAPIKZFJRDFGO-UHFFFAOYSA-O
MW329.36 g/mol
LogP0.14
Rot. Bonds3

About 3-[(4-fluorophenyl)methyl]-5-piperidin-1-ium-4-yl-6H-triazolo[4,5-d]pyrimidin-7-one

3-[(4-fluorophenyl)methyl]-5-piperidin-1-ium-4-yl-6H-triazolo[4,5-d]pyrimidin-7-one (PubChem CID 135617353) has the molecular formula C16H18FN6O+ and a molecular weight of 329.36 g/mol. Its IUPAC name is 3-[(4-fluorophenyl)methyl]-5-piperidin-1-ium-4-yl-6H-triazolo[4,5-d]pyrimidin-7-one.

Molecular Properties

Compound Name3-[(4-fluorophenyl)methyl]-5-piperidin-1-ium-4-yl-6H-triazolo[4,5-d]pyrimidin-7-one
PubChem CID135617353
Molecular FormulaC16H18FN6O+
Molecular Weight329.36 g/mol
Exact Mass329.15
IUPAC Name3-[(4-fluorophenyl)methyl]-5-piperidin-1-ium-4-yl-6H-triazolo[4,5-d]pyrimidin-7-one
SMILESO=c1[nH]c(C2CC[NH2+]CC2)nc2c1nnn2Cc1ccc(F)cc1
InChIInChI=1S/C16H17FN6O/c17-12-3-1-10(2-4-12)9-23-15-13(21-22-23)16(24)20-14(19-15)11-5-7-18-8-6-11/h1-4,11,18H,5-9H2,(H,19,20,24)/p+1
InChIKeyYHAPIKZFJRDFGO-UHFFFAOYSA-O
XLogP0.14
TPSA93.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.36
LogP ≤ 50.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-benzyl-5-piperidin-1-ium-4-yl-6H-triazolo[4,5-d]pyrimidin-7-one
CID 135617351
5-(1-benzoylpiperidin-4-yl)-3-[(4-fluorophenyl)methyl]-6H-triazolo[4,5-d]pyrimidin-7-one
CID 135450414
3-benzyl-5-[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]-6H-triazolo[4,5-d]pyrimidin-7-one
CID 135470105
5-[1-(2,2-diphenylacetyl)piperidin-4-yl]-3-[(4-fluorophenyl)methyl]-6H-triazolo[4,5-d]pyrimidin-7-one
CID 135417817
3-[(4-tert-butylphenyl)methyl]-5-[1-(4-fluorobenzoyl)piperidin-4-yl]-6H-triazolo[4,5-d]pyrimidin-7-one
CID 135417805
3-[(4-fluorophenyl)methyl]-5-[1-(2-phenylbutanoyl)piperidin-4-yl]-6H-triazolo[4,5-d]pyrimidin-7-one
CID 135584684
5-[1-(4-ethoxybenzoyl)piperidin-4-yl]-3-[(4-fluorophenyl)methyl]-6H-triazolo[4,5-d]pyrimidin-7-one
CID 135584626
3-[(4-methylphenyl)methyl]-5-(1-methylsulfonylpiperidin-4-yl)-6H-triazolo[4,5-d]pyrimidin-7-one
CID 135399029
3-benzyl-5-[(3R)-1-(4-fluorophenyl)sulfonylpiperidin-3-yl]-6H-triazolo[4,5-d]pyrimidin-7-one
CID 136911456
3-benzyl-5-[1-(3-fluorobenzoyl)piperidin-4-yl]-6H-triazolo[4,5-d]pyrimidin-7-one
CID 135470113
3-[(3,5-difluorophenyl)methyl]-5-[1-(2-fluorobenzoyl)piperidin-4-yl]-6H-triazolo[4,5-d]pyrimidin-7-one
CID 135584581
3-[(4-methylphenyl)methyl]-5-(1-methylsulfonylpiperidin-3-yl)-6H-triazolo[4,5-d]pyrimidin-7-one
CID 135477694

Frequently Asked Questions

What is the IUPAC name of 3-[(4-fluorophenyl)methyl]-5-piperidin-1-ium-4-yl-6H-triazolo[4,5-d]pyrimidin-7-one?
The IUPAC name of 3-[(4-fluorophenyl)methyl]-5-piperidin-1-ium-4-yl-6H-triazolo[4,5-d]pyrimidin-7-one (CID 135617353) is 3-[(4-fluorophenyl)methyl]-5-piperidin-1-ium-4-yl-6H-triazolo[4,5-d]pyrimidin-7-one.
What is the SMILES notation for 3-[(4-fluorophenyl)methyl]-5-piperidin-1-ium-4-yl-6H-triazolo[4,5-d]pyrimidin-7-one?
The canonical SMILES for 3-[(4-fluorophenyl)methyl]-5-piperidin-1-ium-4-yl-6H-triazolo[4,5-d]pyrimidin-7-one is O=c1[nH]c(C2CC[NH2+]CC2)nc2c1nnn2Cc1ccc(F)cc1.
What is the InChIKey of 3-[(4-fluorophenyl)methyl]-5-piperidin-1-ium-4-yl-6H-triazolo[4,5-d]pyrimidin-7-one?
The InChIKey is YHAPIKZFJRDFGO-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H17FN6O/c17-12-3-1-10(2-4-12)9-23-15-13(21-22-23)16(24)20-14(19-15)11-5-7-18-8-6-11/h1-4,11,18H,5-9H2,(H,19,20,24)/p+1.
What are the key properties of 3-[(4-fluorophenyl)methyl]-5-piperidin-1-ium-4-yl-6H-triazolo[4,5-d]pyrimidin-7-one?
3-[(4-fluorophenyl)methyl]-5-piperidin-1-ium-4-yl-6H-triazolo[4,5-d]pyrimidin-7-one has a molecular weight of 329.36 g/mol, XLogP of 0.14, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-fluorophenyl)methyl]-5-piperidin-1-ium-4-yl-6H-triazolo[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 135617353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).