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

C17H18Cl2N6O3S — CID 135515886

IUPAC3-[(2,6-dichlorophenyl)methyl]-5-(1-methylsulfonylpiperidin-4-yl)-6H-triazolo[4,5-d]pyrimidin-7-one
SMILESCS(=O)(=O)N1CCC(c2nc3c(nnn3Cc3c(Cl)cccc3Cl)c(=O)[nH]2)CC1
InChIInChI=1S/C17H18Cl2N6O3S/c1-29(27,28)24-7-5-10(6-8-24)15-20-16-14(17(26)21-15)22-23-25(16)9-11-12(18)3-2-4-13(11)19/h2-4,10H,5-9H2,1H3,(H,20,21,26)
InChIKeyZUXCKFPXIMKGMO-UHFFFAOYSA-N
MW457.34 g/mol
LogP2.01
Rot. Bonds4

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

3-[(2,6-dichlorophenyl)methyl]-5-(1-methylsulfonylpiperidin-4-yl)-6H-triazolo[4,5-d]pyrimidin-7-one (PubChem CID 135515886) has the molecular formula C17H18Cl2N6O3S and a molecular weight of 457.34 g/mol. Its IUPAC name is 3-[(2,6-dichlorophenyl)methyl]-5-(1-methylsulfonylpiperidin-4-yl)-6H-triazolo[4,5-d]pyrimidin-7-one.

Molecular Properties

Compound Name3-[(2,6-dichlorophenyl)methyl]-5-(1-methylsulfonylpiperidin-4-yl)-6H-triazolo[4,5-d]pyrimidin-7-one
PubChem CID135515886
Molecular FormulaC17H18Cl2N6O3S
Molecular Weight457.34 g/mol
Exact Mass456.05
IUPAC Name3-[(2,6-dichlorophenyl)methyl]-5-(1-methylsulfonylpiperidin-4-yl)-6H-triazolo[4,5-d]pyrimidin-7-one
SMILESCS(=O)(=O)N1CCC(c2nc3c(nnn3Cc3c(Cl)cccc3Cl)c(=O)[nH]2)CC1
InChIInChI=1S/C17H18Cl2N6O3S/c1-29(27,28)24-7-5-10(6-8-24)15-20-16-14(17(26)21-15)22-23-25(16)9-11-12(18)3-2-4-13(11)19/h2-4,10H,5-9H2,1H3,(H,20,21,26)
InChIKeyZUXCKFPXIMKGMO-UHFFFAOYSA-N
XLogP2.01
TPSA113.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.34
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[(2,6-dichlorophenyl)methyl]-5-(1-methylsulfonylpiperidin-4-yl)-6H-triazolo[4,5-d]pyrimidin-7-one?
The IUPAC name of 3-[(2,6-dichlorophenyl)methyl]-5-(1-methylsulfonylpiperidin-4-yl)-6H-triazolo[4,5-d]pyrimidin-7-one (CID 135515886) is 3-[(2,6-dichlorophenyl)methyl]-5-(1-methylsulfonylpiperidin-4-yl)-6H-triazolo[4,5-d]pyrimidin-7-one.
What is the SMILES notation for 3-[(2,6-dichlorophenyl)methyl]-5-(1-methylsulfonylpiperidin-4-yl)-6H-triazolo[4,5-d]pyrimidin-7-one?
The canonical SMILES for 3-[(2,6-dichlorophenyl)methyl]-5-(1-methylsulfonylpiperidin-4-yl)-6H-triazolo[4,5-d]pyrimidin-7-one is CS(=O)(=O)N1CCC(c2nc3c(nnn3Cc3c(Cl)cccc3Cl)c(=O)[nH]2)CC1.
What is the InChIKey of 3-[(2,6-dichlorophenyl)methyl]-5-(1-methylsulfonylpiperidin-4-yl)-6H-triazolo[4,5-d]pyrimidin-7-one?
The InChIKey is ZUXCKFPXIMKGMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18Cl2N6O3S/c1-29(27,28)24-7-5-10(6-8-24)15-20-16-14(17(26)21-15)22-23-25(16)9-11-12(18)3-2-4-13(11)19/h2-4,10H,5-9H2,1H3,(H,20,21,26).
What are the key properties of 3-[(2,6-dichlorophenyl)methyl]-5-(1-methylsulfonylpiperidin-4-yl)-6H-triazolo[4,5-d]pyrimidin-7-one?
3-[(2,6-dichlorophenyl)methyl]-5-(1-methylsulfonylpiperidin-4-yl)-6H-triazolo[4,5-d]pyrimidin-7-one has a molecular weight of 457.34 g/mol, XLogP of 2.01, 4 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-methylsulfonylpiperidin-4-yl)-6H-triazolo[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 135515886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).