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

C18H22N6O3S — CID 135399029

IUPAC3-[(4-methylphenyl)methyl]-5-(1-methylsulfonylpiperidin-4-yl)-6H-triazolo[4,5-d]pyrimidin-7-one
SMILESCc1ccc(Cn2nnc3c(=O)[nH]c(C4CCN(S(C)(=O)=O)CC4)nc32)cc1
InChIInChI=1S/C18H22N6O3S/c1-12-3-5-13(6-4-12)11-24-17-15(21-22-24)18(25)20-16(19-17)14-7-9-23(10-8-14)28(2,26)27/h3-6,14H,7-11H2,1-2H3,(H,19,20,25)
InChIKeyFQPNGDUKYZOWCL-UHFFFAOYSA-N
MW402.48 g/mol
LogP1.01
Rot. Bonds4

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

3-[(4-methylphenyl)methyl]-5-(1-methylsulfonylpiperidin-4-yl)-6H-triazolo[4,5-d]pyrimidin-7-one (PubChem CID 135399029) has the molecular formula C18H22N6O3S and a molecular weight of 402.48 g/mol. Its IUPAC name is 3-[(4-methylphenyl)methyl]-5-(1-methylsulfonylpiperidin-4-yl)-6H-triazolo[4,5-d]pyrimidin-7-one.

Molecular Properties

Compound Name3-[(4-methylphenyl)methyl]-5-(1-methylsulfonylpiperidin-4-yl)-6H-triazolo[4,5-d]pyrimidin-7-one
PubChem CID135399029
Molecular FormulaC18H22N6O3S
Molecular Weight402.48 g/mol
Exact Mass402.15
IUPAC Name3-[(4-methylphenyl)methyl]-5-(1-methylsulfonylpiperidin-4-yl)-6H-triazolo[4,5-d]pyrimidin-7-one
SMILESCc1ccc(Cn2nnc3c(=O)[nH]c(C4CCN(S(C)(=O)=O)CC4)nc32)cc1
InChIInChI=1S/C18H22N6O3S/c1-12-3-5-13(6-4-12)11-24-17-15(21-22-24)18(25)20-16(19-17)14-7-9-23(10-8-14)28(2,26)27/h3-6,14H,7-11H2,1-2H3,(H,19,20,25)
InChIKeyFQPNGDUKYZOWCL-UHFFFAOYSA-N
XLogP1.01
TPSA113.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.48
LogP ≤ 51.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-methylphenyl)methyl]-5-(1-methylsulfonylpiperidin-4-yl)-6H-triazolo[4,5-d]pyrimidin-7-one?
The IUPAC name of 3-[(4-methylphenyl)methyl]-5-(1-methylsulfonylpiperidin-4-yl)-6H-triazolo[4,5-d]pyrimidin-7-one (CID 135399029) is 3-[(4-methylphenyl)methyl]-5-(1-methylsulfonylpiperidin-4-yl)-6H-triazolo[4,5-d]pyrimidin-7-one.
What is the SMILES notation for 3-[(4-methylphenyl)methyl]-5-(1-methylsulfonylpiperidin-4-yl)-6H-triazolo[4,5-d]pyrimidin-7-one?
The canonical SMILES for 3-[(4-methylphenyl)methyl]-5-(1-methylsulfonylpiperidin-4-yl)-6H-triazolo[4,5-d]pyrimidin-7-one is Cc1ccc(Cn2nnc3c(=O)[nH]c(C4CCN(S(C)(=O)=O)CC4)nc32)cc1.
What is the InChIKey of 3-[(4-methylphenyl)methyl]-5-(1-methylsulfonylpiperidin-4-yl)-6H-triazolo[4,5-d]pyrimidin-7-one?
The InChIKey is FQPNGDUKYZOWCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N6O3S/c1-12-3-5-13(6-4-12)11-24-17-15(21-22-24)18(25)20-16(19-17)14-7-9-23(10-8-14)28(2,26)27/h3-6,14H,7-11H2,1-2H3,(H,19,20,25).
What are the key properties of 3-[(4-methylphenyl)methyl]-5-(1-methylsulfonylpiperidin-4-yl)-6H-triazolo[4,5-d]pyrimidin-7-one?
3-[(4-methylphenyl)methyl]-5-(1-methylsulfonylpiperidin-4-yl)-6H-triazolo[4,5-d]pyrimidin-7-one has a molecular weight of 402.48 g/mol, XLogP of 1.01, 4 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-methylsulfonylpiperidin-4-yl)-6H-triazolo[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 135399029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).