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

C22H21FN6O3S — CID 135470105

IUPAC3-benzyl-5-[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]-6H-triazolo[4,5-d]pyrimidin-7-one
SMILESO=c1[nH]c(C2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)nc2c1nnn2Cc1ccccc1
InChIInChI=1S/C22H21FN6O3S/c23-17-6-8-18(9-7-17)33(31,32)28-12-10-16(11-13-28)20-24-21-19(22(30)25-20)26-27-29(21)14-15-4-2-1-3-5-15/h1-9,16H,10-14H2,(H,24,25,30)
InChIKeyVLHGONAOILEBOZ-UHFFFAOYSA-N
MW468.51 g/mol
LogP2.27
Rot. Bonds5

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

3-benzyl-5-[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]-6H-triazolo[4,5-d]pyrimidin-7-one (PubChem CID 135470105) has the molecular formula C22H21FN6O3S and a molecular weight of 468.51 g/mol. Its IUPAC name is 3-benzyl-5-[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]-6H-triazolo[4,5-d]pyrimidin-7-one.

Molecular Properties

Compound Name3-benzyl-5-[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]-6H-triazolo[4,5-d]pyrimidin-7-one
PubChem CID135470105
Molecular FormulaC22H21FN6O3S
Molecular Weight468.51 g/mol
Exact Mass468.14
IUPAC Name3-benzyl-5-[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]-6H-triazolo[4,5-d]pyrimidin-7-one
SMILESO=c1[nH]c(C2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)nc2c1nnn2Cc1ccccc1
InChIInChI=1S/C22H21FN6O3S/c23-17-6-8-18(9-7-17)33(31,32)28-12-10-16(11-13-28)20-24-21-19(22(30)25-20)26-27-29(21)14-15-4-2-1-3-5-15/h1-9,16H,10-14H2,(H,24,25,30)
InChIKeyVLHGONAOILEBOZ-UHFFFAOYSA-N
XLogP2.27
TPSA113.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.51
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-benzyl-5-[(3R)-1-(4-fluorophenyl)sulfonylpiperidin-3-yl]-6H-triazolo[4,5-d]pyrimidin-7-one
CID 136911456
5-[1-(benzenesulfonyl)piperidin-4-yl]-3-[(4-methylphenyl)methyl]-6H-triazolo[4,5-d]pyrimidin-7-one
CID 135450625
4-[4-(3-benzyl-7-oxo-6H-triazolo[4,5-d]pyrimidin-5-yl)piperidin-1-yl]sulfonyl-N-cycloheptylbenzenesulfonamide
CID 135417909
3-[(3-chlorophenyl)methyl]-5-[1-[4-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-6H-triazolo[4,5-d]pyrimidin-7-one
CID 135417727
3-[(4-tert-butylphenyl)methyl]-5-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]-6H-triazolo[4,5-d]pyrimidin-7-one
CID 135477569
5-(1-benzoylpiperidin-4-yl)-3-[(4-fluorophenyl)methyl]-6H-triazolo[4,5-d]pyrimidin-7-one
CID 135450414
N-[4-[4-[3-[(4-methylphenyl)methyl]-7-oxo-6H-triazolo[4,5-d]pyrimidin-5-yl]piperidin-1-yl]sulfonylphenyl]acetamide
CID 135417769
5-[1-(2,2-diphenylacetyl)piperidin-4-yl]-3-[(4-fluorophenyl)methyl]-6H-triazolo[4,5-d]pyrimidin-7-one
CID 135417817
3-benzyl-5-piperidin-1-ium-4-yl-6H-triazolo[4,5-d]pyrimidin-7-one
CID 135617351
3-[(4-methylphenyl)methyl]-5-(1-naphthalen-1-ylsulfonylpiperidin-4-yl)-6H-triazolo[4,5-d]pyrimidin-7-one
CID 135417768
5-[1-(benzenesulfonyl)piperidin-3-yl]-3-(naphthalen-2-ylmethyl)-6H-triazolo[4,5-d]pyrimidin-7-one
CID 135584592
3-[(4-tert-butylphenyl)methyl]-5-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-6H-triazolo[4,5-d]pyrimidin-7-one
CID 135417784

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-5-[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]-6H-triazolo[4,5-d]pyrimidin-7-one?
The IUPAC name of 3-benzyl-5-[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]-6H-triazolo[4,5-d]pyrimidin-7-one (CID 135470105) is 3-benzyl-5-[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]-6H-triazolo[4,5-d]pyrimidin-7-one.
What is the SMILES notation for 3-benzyl-5-[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]-6H-triazolo[4,5-d]pyrimidin-7-one?
The canonical SMILES for 3-benzyl-5-[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]-6H-triazolo[4,5-d]pyrimidin-7-one is O=c1[nH]c(C2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)nc2c1nnn2Cc1ccccc1.
What is the InChIKey of 3-benzyl-5-[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]-6H-triazolo[4,5-d]pyrimidin-7-one?
The InChIKey is VLHGONAOILEBOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN6O3S/c23-17-6-8-18(9-7-17)33(31,32)28-12-10-16(11-13-28)20-24-21-19(22(30)25-20)26-27-29(21)14-15-4-2-1-3-5-15/h1-9,16H,10-14H2,(H,24,25,30).
What are the key properties of 3-benzyl-5-[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]-6H-triazolo[4,5-d]pyrimidin-7-one?
3-benzyl-5-[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]-6H-triazolo[4,5-d]pyrimidin-7-one has a molecular weight of 468.51 g/mol, XLogP of 2.27, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-5-[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]-6H-triazolo[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 135470105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).