5-(1-benzylsulfonylpiperidin-3-yl)-3-[(3-chlorophenyl)methyl]-6H-triazolo[4,5-d]pyrimidin-7-one

C23H23ClN6O3S — CID 135418875

IUPAC5-(1-benzylsulfonylpiperidin-3-yl)-3-[(3-chlorophenyl)methyl]-6H-triazolo[4,5-d]pyrimidin-7-one
SMILESO=c1[nH]c(C2CCCN(S(=O)(=O)Cc3ccccc3)C2)nc2c1nnn2Cc1cccc(Cl)c1
InChIInChI=1S/C23H23ClN6O3S/c24-19-10-4-8-17(12-19)13-30-22-20(27-28-30)23(31)26-21(25-22)18-9-5-11-29(14-18)34(32,33)15-16-6-2-1-3-7-16/h1-4,6-8,10,12,18H,5,9,11,13-15H2,(H,25,26,31)
InChIKeyGFVBZIYSUSAEAQ-UHFFFAOYSA-N
MW499.00 g/mol
LogP2.93
Rot. Bonds6

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

5-(1-benzylsulfonylpiperidin-3-yl)-3-[(3-chlorophenyl)methyl]-6H-triazolo[4,5-d]pyrimidin-7-one (PubChem CID 135418875) has the molecular formula C23H23ClN6O3S and a molecular weight of 499.00 g/mol. Its IUPAC name is 5-(1-benzylsulfonylpiperidin-3-yl)-3-[(3-chlorophenyl)methyl]-6H-triazolo[4,5-d]pyrimidin-7-one.

Molecular Properties

Compound Name5-(1-benzylsulfonylpiperidin-3-yl)-3-[(3-chlorophenyl)methyl]-6H-triazolo[4,5-d]pyrimidin-7-one
PubChem CID135418875
Molecular FormulaC23H23ClN6O3S
Molecular Weight499.00 g/mol
Exact Mass498.12
IUPAC Name5-(1-benzylsulfonylpiperidin-3-yl)-3-[(3-chlorophenyl)methyl]-6H-triazolo[4,5-d]pyrimidin-7-one
SMILESO=c1[nH]c(C2CCCN(S(=O)(=O)Cc3ccccc3)C2)nc2c1nnn2Cc1cccc(Cl)c1
InChIInChI=1S/C23H23ClN6O3S/c24-19-10-4-8-17(12-19)13-30-22-20(27-28-30)23(31)26-21(25-22)18-9-5-11-29(14-18)34(32,33)15-16-6-2-1-3-7-16/h1-4,6-8,10,12,18H,5,9,11,13-15H2,(H,25,26,31)
InChIKeyGFVBZIYSUSAEAQ-UHFFFAOYSA-N
XLogP2.93
TPSA113.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.00
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-(1-benzylsulfonylpiperidin-3-yl)-3-[(3-chlorophenyl)methyl]-6H-triazolo[4,5-d]pyrimidin-7-one?
The IUPAC name of 5-(1-benzylsulfonylpiperidin-3-yl)-3-[(3-chlorophenyl)methyl]-6H-triazolo[4,5-d]pyrimidin-7-one (CID 135418875) is 5-(1-benzylsulfonylpiperidin-3-yl)-3-[(3-chlorophenyl)methyl]-6H-triazolo[4,5-d]pyrimidin-7-one.
What is the SMILES notation for 5-(1-benzylsulfonylpiperidin-3-yl)-3-[(3-chlorophenyl)methyl]-6H-triazolo[4,5-d]pyrimidin-7-one?
The canonical SMILES for 5-(1-benzylsulfonylpiperidin-3-yl)-3-[(3-chlorophenyl)methyl]-6H-triazolo[4,5-d]pyrimidin-7-one is O=c1[nH]c(C2CCCN(S(=O)(=O)Cc3ccccc3)C2)nc2c1nnn2Cc1cccc(Cl)c1.
What is the InChIKey of 5-(1-benzylsulfonylpiperidin-3-yl)-3-[(3-chlorophenyl)methyl]-6H-triazolo[4,5-d]pyrimidin-7-one?
The InChIKey is GFVBZIYSUSAEAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClN6O3S/c24-19-10-4-8-17(12-19)13-30-22-20(27-28-30)23(31)26-21(25-22)18-9-5-11-29(14-18)34(32,33)15-16-6-2-1-3-7-16/h1-4,6-8,10,12,18H,5,9,11,13-15H2,(H,25,26,31).
What are the key properties of 5-(1-benzylsulfonylpiperidin-3-yl)-3-[(3-chlorophenyl)methyl]-6H-triazolo[4,5-d]pyrimidin-7-one?
5-(1-benzylsulfonylpiperidin-3-yl)-3-[(3-chlorophenyl)methyl]-6H-triazolo[4,5-d]pyrimidin-7-one has a molecular weight of 499.00 g/mol, XLogP of 2.93, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-benzylsulfonylpiperidin-3-yl)-3-[(3-chlorophenyl)methyl]-6H-triazolo[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 135418875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).