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

C23H32N6O3S — CID 135515904

IUPAC3-[(4-tert-butylphenyl)methyl]-5-(1-propylsulfonylpiperidin-3-yl)-6H-triazolo[4,5-d]pyrimidin-7-one
SMILESCCCS(=O)(=O)N1CCCC(c2nc3c(nnn3Cc3ccc(C(C)(C)C)cc3)c(=O)[nH]2)C1
InChIInChI=1S/C23H32N6O3S/c1-5-13-33(31,32)28-12-6-7-17(15-28)20-24-21-19(22(30)25-20)26-27-29(21)14-16-8-10-18(11-9-16)23(2,3)4/h8-11,17H,5-7,12-15H2,1-4H3,(H,24,25,30)
InChIKeyHGJGNUDMMFQHNE-UHFFFAOYSA-N
MW472.62 g/mol
LogP2.78
Rot. Bonds6

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

3-[(4-tert-butylphenyl)methyl]-5-(1-propylsulfonylpiperidin-3-yl)-6H-triazolo[4,5-d]pyrimidin-7-one (PubChem CID 135515904) has the molecular formula C23H32N6O3S and a molecular weight of 472.62 g/mol. Its IUPAC name is 3-[(4-tert-butylphenyl)methyl]-5-(1-propylsulfonylpiperidin-3-yl)-6H-triazolo[4,5-d]pyrimidin-7-one.

Molecular Properties

Compound Name3-[(4-tert-butylphenyl)methyl]-5-(1-propylsulfonylpiperidin-3-yl)-6H-triazolo[4,5-d]pyrimidin-7-one
PubChem CID135515904
Molecular FormulaC23H32N6O3S
Molecular Weight472.62 g/mol
Exact Mass472.23
IUPAC Name3-[(4-tert-butylphenyl)methyl]-5-(1-propylsulfonylpiperidin-3-yl)-6H-triazolo[4,5-d]pyrimidin-7-one
SMILESCCCS(=O)(=O)N1CCCC(c2nc3c(nnn3Cc3ccc(C(C)(C)C)cc3)c(=O)[nH]2)C1
InChIInChI=1S/C23H32N6O3S/c1-5-13-33(31,32)28-12-6-7-17(15-28)20-24-21-19(22(30)25-20)26-27-29(21)14-16-8-10-18(11-9-16)23(2,3)4/h8-11,17H,5-7,12-15H2,1-4H3,(H,24,25,30)
InChIKeyHGJGNUDMMFQHNE-UHFFFAOYSA-N
XLogP2.78
TPSA113.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.62
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-tert-butylphenyl)methyl]-5-(1-propylsulfonylpiperidin-3-yl)-6H-triazolo[4,5-d]pyrimidin-7-one?
The IUPAC name of 3-[(4-tert-butylphenyl)methyl]-5-(1-propylsulfonylpiperidin-3-yl)-6H-triazolo[4,5-d]pyrimidin-7-one (CID 135515904) is 3-[(4-tert-butylphenyl)methyl]-5-(1-propylsulfonylpiperidin-3-yl)-6H-triazolo[4,5-d]pyrimidin-7-one.
What is the SMILES notation for 3-[(4-tert-butylphenyl)methyl]-5-(1-propylsulfonylpiperidin-3-yl)-6H-triazolo[4,5-d]pyrimidin-7-one?
The canonical SMILES for 3-[(4-tert-butylphenyl)methyl]-5-(1-propylsulfonylpiperidin-3-yl)-6H-triazolo[4,5-d]pyrimidin-7-one is CCCS(=O)(=O)N1CCCC(c2nc3c(nnn3Cc3ccc(C(C)(C)C)cc3)c(=O)[nH]2)C1.
What is the InChIKey of 3-[(4-tert-butylphenyl)methyl]-5-(1-propylsulfonylpiperidin-3-yl)-6H-triazolo[4,5-d]pyrimidin-7-one?
The InChIKey is HGJGNUDMMFQHNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N6O3S/c1-5-13-33(31,32)28-12-6-7-17(15-28)20-24-21-19(22(30)25-20)26-27-29(21)14-16-8-10-18(11-9-16)23(2,3)4/h8-11,17H,5-7,12-15H2,1-4H3,(H,24,25,30).
What are the key properties of 3-[(4-tert-butylphenyl)methyl]-5-(1-propylsulfonylpiperidin-3-yl)-6H-triazolo[4,5-d]pyrimidin-7-one?
3-[(4-tert-butylphenyl)methyl]-5-(1-propylsulfonylpiperidin-3-yl)-6H-triazolo[4,5-d]pyrimidin-7-one has a molecular weight of 472.62 g/mol, XLogP of 2.78, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-tert-butylphenyl)methyl]-5-(1-propylsulfonylpiperidin-3-yl)-6H-triazolo[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 135515904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).