3-benzyl-5-[(3S)-1-(3-nitrophenyl)sulfonylpiperidin-3-yl]-6H-triazolo[4,5-d]pyrimidin-7-one

C22H21N7O5S — CID 135887427

IUPAC3-benzyl-5-[(3S)-1-(3-nitrophenyl)sulfonylpiperidin-3-yl]-6H-triazolo[4,5-d]pyrimidin-7-one
SMILESO=c1[nH]c([C@H]2CCCN(S(=O)(=O)c3cccc([N+](=O)[O-])c3)C2)nc2c1nnn2Cc1ccccc1
InChIInChI=1S/C22H21N7O5S/c30-22-19-21(28(26-25-19)13-15-6-2-1-3-7-15)23-20(24-22)16-8-5-11-27(14-16)35(33,34)18-10-4-9-17(12-18)29(31)32/h1-4,6-7,9-10,12,16H,5,8,11,13-14H2,(H,23,24,30)/t16-/m0/s1
InChIKeyRVGGGXSWGCJTKY-INIZCTEOSA-N
MW495.52 g/mol
LogP2.04
Rot. Bonds6

About 3-benzyl-5-[(3S)-1-(3-nitrophenyl)sulfonylpiperidin-3-yl]-6H-triazolo[4,5-d]pyrimidin-7-one

3-benzyl-5-[(3S)-1-(3-nitrophenyl)sulfonylpiperidin-3-yl]-6H-triazolo[4,5-d]pyrimidin-7-one (PubChem CID 135887427) has the molecular formula C22H21N7O5S and a molecular weight of 495.52 g/mol. Its IUPAC name is 3-benzyl-5-[(3S)-1-(3-nitrophenyl)sulfonylpiperidin-3-yl]-6H-triazolo[4,5-d]pyrimidin-7-one.

Molecular Properties

Compound Name3-benzyl-5-[(3S)-1-(3-nitrophenyl)sulfonylpiperidin-3-yl]-6H-triazolo[4,5-d]pyrimidin-7-one
PubChem CID135887427
Molecular FormulaC22H21N7O5S
Molecular Weight495.52 g/mol
Exact Mass495.13
IUPAC Name3-benzyl-5-[(3S)-1-(3-nitrophenyl)sulfonylpiperidin-3-yl]-6H-triazolo[4,5-d]pyrimidin-7-one
SMILESO=c1[nH]c([C@H]2CCCN(S(=O)(=O)c3cccc([N+](=O)[O-])c3)C2)nc2c1nnn2Cc1ccccc1
InChIInChI=1S/C22H21N7O5S/c30-22-19-21(28(26-25-19)13-15-6-2-1-3-7-15)23-20(24-22)16-8-5-11-27(14-16)35(33,34)18-10-4-9-17(12-18)29(31)32/h1-4,6-7,9-10,12,16H,5,8,11,13-14H2,(H,23,24,30)/t16-/m0/s1
InChIKeyRVGGGXSWGCJTKY-INIZCTEOSA-N
XLogP2.04
TPSA156.98 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.52
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-benzyl-5-[(3R)-1-(4-fluorophenyl)sulfonylpiperidin-3-yl]-6H-triazolo[4,5-d]pyrimidin-7-one
CID 136911456
5-[1-(benzenesulfonyl)piperidin-3-yl]-3-(naphthalen-2-ylmethyl)-6H-triazolo[4,5-d]pyrimidin-7-one
CID 135584592
3-benzyl-5-[(3R)-1-thiophen-2-ylsulfonylpiperidin-3-yl]-6H-triazolo[4,5-d]pyrimidin-7-one
CID 135959209
5-[1-(benzenesulfonyl)piperidin-3-yl]-3-[(2,5-dimethylphenyl)methyl]-6H-triazolo[4,5-d]pyrimidin-7-one
CID 135399300
2-[(3S)-3-[3-[(3-chlorophenyl)methyl]-7-oxo-6H-triazolo[4,5-d]pyrimidin-5-yl]piperidin-1-yl]sulfonylbenzonitrile
CID 136811063
3-benzyl-5-[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]-6H-triazolo[4,5-d]pyrimidin-7-one
CID 135470105
3-[(4-methylphenyl)methyl]-5-(1-methylsulfonylpiperidin-3-yl)-6H-triazolo[4,5-d]pyrimidin-7-one
CID 135477694
5-[1-(2-chlorophenyl)sulfonylpiperidin-3-yl]-3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-6H-triazolo[4,5-d]pyrimidin-7-one
CID 135584562
3-benzyl-5-[(3S)-1-(2,2-dimethylpropanoyl)piperidin-3-yl]-6H-triazolo[4,5-d]pyrimidin-7-one
CID 135624189
5-[1-(benzenesulfonyl)piperidin-4-yl]-3-[(4-methylphenyl)methyl]-6H-triazolo[4,5-d]pyrimidin-7-one
CID 135450625
3-benzyl-5-[1-(3-fluorobenzoyl)piperidin-3-yl]-6H-triazolo[4,5-d]pyrimidin-7-one
CID 135477742
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-benzyl-5-[(3S)-1-(3-nitrophenyl)sulfonylpiperidin-3-yl]-6H-triazolo[4,5-d]pyrimidin-7-one?
The IUPAC name of 3-benzyl-5-[(3S)-1-(3-nitrophenyl)sulfonylpiperidin-3-yl]-6H-triazolo[4,5-d]pyrimidin-7-one (CID 135887427) is 3-benzyl-5-[(3S)-1-(3-nitrophenyl)sulfonylpiperidin-3-yl]-6H-triazolo[4,5-d]pyrimidin-7-one.
What is the SMILES notation for 3-benzyl-5-[(3S)-1-(3-nitrophenyl)sulfonylpiperidin-3-yl]-6H-triazolo[4,5-d]pyrimidin-7-one?
The canonical SMILES for 3-benzyl-5-[(3S)-1-(3-nitrophenyl)sulfonylpiperidin-3-yl]-6H-triazolo[4,5-d]pyrimidin-7-one is O=c1[nH]c([C@H]2CCCN(S(=O)(=O)c3cccc([N+](=O)[O-])c3)C2)nc2c1nnn2Cc1ccccc1.
What is the InChIKey of 3-benzyl-5-[(3S)-1-(3-nitrophenyl)sulfonylpiperidin-3-yl]-6H-triazolo[4,5-d]pyrimidin-7-one?
The InChIKey is RVGGGXSWGCJTKY-INIZCTEOSA-N. The full InChI is InChI=1S/C22H21N7O5S/c30-22-19-21(28(26-25-19)13-15-6-2-1-3-7-15)23-20(24-22)16-8-5-11-27(14-16)35(33,34)18-10-4-9-17(12-18)29(31)32/h1-4,6-7,9-10,12,16H,5,8,11,13-14H2,(H,23,24,30)/t16-/m0/s1.
What are the key properties of 3-benzyl-5-[(3S)-1-(3-nitrophenyl)sulfonylpiperidin-3-yl]-6H-triazolo[4,5-d]pyrimidin-7-one?
3-benzyl-5-[(3S)-1-(3-nitrophenyl)sulfonylpiperidin-3-yl]-6H-triazolo[4,5-d]pyrimidin-7-one has a molecular weight of 495.52 g/mol, XLogP of 2.04, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-5-[(3S)-1-(3-nitrophenyl)sulfonylpiperidin-3-yl]-6H-triazolo[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 135887427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).