3-[(2,6-dichlorophenyl)methyl]-5-(1-ethylsulfonylpiperidin-4-yl)-6H-triazolo[4,5-d]pyrimidin-7-one

C18H20Cl2N6O3S — CID 135515887

IUPAC3-[(2,6-dichlorophenyl)methyl]-5-(1-ethylsulfonylpiperidin-4-yl)-6H-triazolo[4,5-d]pyrimidin-7-one
SMILESCCS(=O)(=O)N1CCC(c2nc3c(nnn3Cc3c(Cl)cccc3Cl)c(=O)[nH]2)CC1
InChIInChI=1S/C18H20Cl2N6O3S/c1-2-30(28,29)25-8-6-11(7-9-25)16-21-17-15(18(27)22-16)23-24-26(17)10-12-13(19)4-3-5-14(12)20/h3-5,11H,2,6-10H2,1H3,(H,21,22,27)
InChIKeyGOLFUPCFNOIPGL-UHFFFAOYSA-N
MW471.37 g/mol
LogP2.40
Rot. Bonds5

About 3-[(2,6-dichlorophenyl)methyl]-5-(1-ethylsulfonylpiperidin-4-yl)-6H-triazolo[4,5-d]pyrimidin-7-one

3-[(2,6-dichlorophenyl)methyl]-5-(1-ethylsulfonylpiperidin-4-yl)-6H-triazolo[4,5-d]pyrimidin-7-one (PubChem CID 135515887) has the molecular formula C18H20Cl2N6O3S and a molecular weight of 471.37 g/mol. Its IUPAC name is 3-[(2,6-dichlorophenyl)methyl]-5-(1-ethylsulfonylpiperidin-4-yl)-6H-triazolo[4,5-d]pyrimidin-7-one.

Molecular Properties

Compound Name3-[(2,6-dichlorophenyl)methyl]-5-(1-ethylsulfonylpiperidin-4-yl)-6H-triazolo[4,5-d]pyrimidin-7-one
PubChem CID135515887
Molecular FormulaC18H20Cl2N6O3S
Molecular Weight471.37 g/mol
Exact Mass470.07
IUPAC Name3-[(2,6-dichlorophenyl)methyl]-5-(1-ethylsulfonylpiperidin-4-yl)-6H-triazolo[4,5-d]pyrimidin-7-one
SMILESCCS(=O)(=O)N1CCC(c2nc3c(nnn3Cc3c(Cl)cccc3Cl)c(=O)[nH]2)CC1
InChIInChI=1S/C18H20Cl2N6O3S/c1-2-30(28,29)25-8-6-11(7-9-25)16-21-17-15(18(27)22-16)23-24-26(17)10-12-13(19)4-3-5-14(12)20/h3-5,11H,2,6-10H2,1H3,(H,21,22,27)
InChIKeyGOLFUPCFNOIPGL-UHFFFAOYSA-N
XLogP2.40
TPSA113.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.37
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-[(2,6-dichlorophenyl)methyl]-5-(1-methylsulfonylpiperidin-4-yl)-6H-triazolo[4,5-d]pyrimidin-7-one
CID 135515886
N-cyclohexyl-4-[4-[3-[(2,6-dichlorophenyl)methyl]-7-oxo-6H-triazolo[4,5-d]pyrimidin-5-yl]piperidin-1-yl]sulfonyl-N-methylbenzenesulfonamide
CID 135417854
3-[(2,6-dichlorophenyl)methyl]-5-[1-(2-methylpropanoyl)piperidin-4-yl]-6H-triazolo[4,5-d]pyrimidin-7-one
CID 135473551
5-[1-(cyclopentanecarbonyl)piperidin-4-yl]-3-[(2,6-dichlorophenyl)methyl]-6H-triazolo[4,5-d]pyrimidin-7-one
CID 135418152
3-[(4-methylphenyl)methyl]-5-(1-propylsulfonylpiperidin-4-yl)-6H-triazolo[4,5-d]pyrimidin-7-one
CID 135544266
N-[4-[4-[3-[(2-chloro-6-fluorophenyl)methyl]-7-oxo-6H-triazolo[4,5-d]pyrimidin-5-yl]piperidin-1-yl]sulfonylphenyl]acetamide
CID 135418164
3-[(2,6-dichlorophenyl)methyl]-5-[1-(4-methoxybenzoyl)piperidin-4-yl]-6H-triazolo[4,5-d]pyrimidin-7-one
CID 135417874
3-[(2,6-dichlorophenyl)methyl]-5-[1-(2-methoxybenzoyl)piperidin-4-yl]-6H-triazolo[4,5-d]pyrimidin-7-one
CID 135417870
5-[1-(benzenesulfonyl)piperidin-4-yl]-3-[(4-methylphenyl)methyl]-6H-triazolo[4,5-d]pyrimidin-7-one
CID 135450625
3-[(4-methylphenyl)methyl]-5-(1-methylsulfonylpiperidin-4-yl)-6H-triazolo[4,5-d]pyrimidin-7-one
CID 135399029
3-[(4-methylphenyl)methyl]-5-(1-naphthalen-1-ylsulfonylpiperidin-4-yl)-6H-triazolo[4,5-d]pyrimidin-7-one
CID 135417768
5-[1-[1-(4-chlorophenyl)cyclopentanecarbonyl]piperidin-4-yl]-3-[(2,6-dichlorophenyl)methyl]-6H-triazolo[4,5-d]pyrimidin-7-one
CID 135418151

Frequently Asked Questions

What is the IUPAC name of 3-[(2,6-dichlorophenyl)methyl]-5-(1-ethylsulfonylpiperidin-4-yl)-6H-triazolo[4,5-d]pyrimidin-7-one?
The IUPAC name of 3-[(2,6-dichlorophenyl)methyl]-5-(1-ethylsulfonylpiperidin-4-yl)-6H-triazolo[4,5-d]pyrimidin-7-one (CID 135515887) is 3-[(2,6-dichlorophenyl)methyl]-5-(1-ethylsulfonylpiperidin-4-yl)-6H-triazolo[4,5-d]pyrimidin-7-one.
What is the SMILES notation for 3-[(2,6-dichlorophenyl)methyl]-5-(1-ethylsulfonylpiperidin-4-yl)-6H-triazolo[4,5-d]pyrimidin-7-one?
The canonical SMILES for 3-[(2,6-dichlorophenyl)methyl]-5-(1-ethylsulfonylpiperidin-4-yl)-6H-triazolo[4,5-d]pyrimidin-7-one is CCS(=O)(=O)N1CCC(c2nc3c(nnn3Cc3c(Cl)cccc3Cl)c(=O)[nH]2)CC1.
What is the InChIKey of 3-[(2,6-dichlorophenyl)methyl]-5-(1-ethylsulfonylpiperidin-4-yl)-6H-triazolo[4,5-d]pyrimidin-7-one?
The InChIKey is GOLFUPCFNOIPGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20Cl2N6O3S/c1-2-30(28,29)25-8-6-11(7-9-25)16-21-17-15(18(27)22-16)23-24-26(17)10-12-13(19)4-3-5-14(12)20/h3-5,11H,2,6-10H2,1H3,(H,21,22,27).
What are the key properties of 3-[(2,6-dichlorophenyl)methyl]-5-(1-ethylsulfonylpiperidin-4-yl)-6H-triazolo[4,5-d]pyrimidin-7-one?
3-[(2,6-dichlorophenyl)methyl]-5-(1-ethylsulfonylpiperidin-4-yl)-6H-triazolo[4,5-d]pyrimidin-7-one has a molecular weight of 471.37 g/mol, XLogP of 2.40, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,6-dichlorophenyl)methyl]-5-(1-ethylsulfonylpiperidin-4-yl)-6H-triazolo[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 135515887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).