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

C20H26N6O3S — CID 135544266

IUPAC3-[(4-methylphenyl)methyl]-5-(1-propylsulfonylpiperidin-4-yl)-6H-triazolo[4,5-d]pyrimidin-7-one
SMILESCCCS(=O)(=O)N1CCC(c2nc3c(nnn3Cc3ccc(C)cc3)c(=O)[nH]2)CC1
InChIInChI=1S/C20H26N6O3S/c1-3-12-30(28,29)25-10-8-16(9-11-25)18-21-19-17(20(27)22-18)23-24-26(19)13-15-6-4-14(2)5-7-15/h4-7,16H,3,8-13H2,1-2H3,(H,21,22,27)
InChIKeyVZEGLSDCXJHCJL-UHFFFAOYSA-N
MW430.53 g/mol
LogP1.79
Rot. Bonds6

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

3-[(4-methylphenyl)methyl]-5-(1-propylsulfonylpiperidin-4-yl)-6H-triazolo[4,5-d]pyrimidin-7-one (PubChem CID 135544266) has the molecular formula C20H26N6O3S and a molecular weight of 430.53 g/mol. Its IUPAC name is 3-[(4-methylphenyl)methyl]-5-(1-propylsulfonylpiperidin-4-yl)-6H-triazolo[4,5-d]pyrimidin-7-one.

Molecular Properties

Compound Name3-[(4-methylphenyl)methyl]-5-(1-propylsulfonylpiperidin-4-yl)-6H-triazolo[4,5-d]pyrimidin-7-one
PubChem CID135544266
Molecular FormulaC20H26N6O3S
Molecular Weight430.53 g/mol
Exact Mass430.18
IUPAC Name3-[(4-methylphenyl)methyl]-5-(1-propylsulfonylpiperidin-4-yl)-6H-triazolo[4,5-d]pyrimidin-7-one
SMILESCCCS(=O)(=O)N1CCC(c2nc3c(nnn3Cc3ccc(C)cc3)c(=O)[nH]2)CC1
InChIInChI=1S/C20H26N6O3S/c1-3-12-30(28,29)25-10-8-16(9-11-25)18-21-19-17(20(27)22-18)23-24-26(19)13-15-6-4-14(2)5-7-15/h4-7,16H,3,8-13H2,1-2H3,(H,21,22,27)
InChIKeyVZEGLSDCXJHCJL-UHFFFAOYSA-N
XLogP1.79
TPSA113.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.53
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-[(4-methylphenyl)methyl]-5-(1-methylsulfonylpiperidin-4-yl)-6H-triazolo[4,5-d]pyrimidin-7-one
CID 135399029
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-naphthalen-1-ylsulfonylpiperidin-4-yl)-6H-triazolo[4,5-d]pyrimidin-7-one
CID 135417768
3-[(4-tert-butylphenyl)methyl]-5-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]-6H-triazolo[4,5-d]pyrimidin-7-one
CID 135477569
3-[(4-tert-butylphenyl)methyl]-5-(1-propylsulfonylpiperidin-3-yl)-6H-triazolo[4,5-d]pyrimidin-7-one
CID 135515904
3-[(4-tert-butylphenyl)methyl]-5-[(3R)-1-propylsulfonylpiperidin-3-yl]-6H-triazolo[4,5-d]pyrimidin-7-one
CID 135887348
3-[(4-methylphenyl)methyl]-5-(1-methylsulfonylpiperidin-3-yl)-6H-triazolo[4,5-d]pyrimidin-7-one
CID 135477694
N-[4-[4-[3-[(4-methylphenyl)methyl]-7-oxo-6H-triazolo[4,5-d]pyrimidin-5-yl]piperidin-1-yl]sulfonylphenyl]acetamide
CID 135417769
3-[(2,6-dichlorophenyl)methyl]-5-(1-ethylsulfonylpiperidin-4-yl)-6H-triazolo[4,5-d]pyrimidin-7-one
CID 135515887
5-[1-(2,2-diphenylacetyl)piperidin-4-yl]-3-[(4-methylphenyl)methyl]-6H-triazolo[4,5-d]pyrimidin-7-one
CID 135417760
5-[1-(furan-2-carbonyl)piperidin-4-yl]-3-[(4-methylphenyl)methyl]-6H-triazolo[4,5-d]pyrimidin-7-one
CID 137082066
3-[(4-tert-butylphenyl)methyl]-5-(1-ethylsulfonylpiperidin-3-yl)-6H-triazolo[4,5-d]pyrimidin-7-one
CID 135477701

Frequently Asked Questions

What is the IUPAC name of 3-[(4-methylphenyl)methyl]-5-(1-propylsulfonylpiperidin-4-yl)-6H-triazolo[4,5-d]pyrimidin-7-one?
The IUPAC name of 3-[(4-methylphenyl)methyl]-5-(1-propylsulfonylpiperidin-4-yl)-6H-triazolo[4,5-d]pyrimidin-7-one (CID 135544266) is 3-[(4-methylphenyl)methyl]-5-(1-propylsulfonylpiperidin-4-yl)-6H-triazolo[4,5-d]pyrimidin-7-one.
What is the SMILES notation for 3-[(4-methylphenyl)methyl]-5-(1-propylsulfonylpiperidin-4-yl)-6H-triazolo[4,5-d]pyrimidin-7-one?
The canonical SMILES for 3-[(4-methylphenyl)methyl]-5-(1-propylsulfonylpiperidin-4-yl)-6H-triazolo[4,5-d]pyrimidin-7-one is CCCS(=O)(=O)N1CCC(c2nc3c(nnn3Cc3ccc(C)cc3)c(=O)[nH]2)CC1.
What is the InChIKey of 3-[(4-methylphenyl)methyl]-5-(1-propylsulfonylpiperidin-4-yl)-6H-triazolo[4,5-d]pyrimidin-7-one?
The InChIKey is VZEGLSDCXJHCJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N6O3S/c1-3-12-30(28,29)25-10-8-16(9-11-25)18-21-19-17(20(27)22-18)23-24-26(19)13-15-6-4-14(2)5-7-15/h4-7,16H,3,8-13H2,1-2H3,(H,21,22,27).
What are the key properties of 3-[(4-methylphenyl)methyl]-5-(1-propylsulfonylpiperidin-4-yl)-6H-triazolo[4,5-d]pyrimidin-7-one?
3-[(4-methylphenyl)methyl]-5-(1-propylsulfonylpiperidin-4-yl)-6H-triazolo[4,5-d]pyrimidin-7-one has a molecular weight of 430.53 g/mol, XLogP of 1.79, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methylphenyl)methyl]-5-(1-propylsulfonylpiperidin-4-yl)-6H-triazolo[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 135544266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).