3-benzyl-7-chloro-5-[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidin-3-yl]triazolo[4,5-d]pyrimidine

C24H23ClN6O4S — CID 73099544

IUPAC3-benzyl-7-chloro-5-[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidin-3-yl]triazolo[4,5-d]pyrimidine
SMILESO=S(=O)(c1ccc2c(c1)OCCO2)N1CCCC(c2nc(Cl)c3nnn(Cc4ccccc4)c3n2)C1
InChIInChI=1S/C24H23ClN6O4S/c25-22-21-24(31(29-28-21)14-16-5-2-1-3-6-16)27-23(26-22)17-7-4-10-30(15-17)36(32,33)18-8-9-19-20(13-18)35-12-11-34-19/h1-3,5-6,8-9,13,17H,4,7,10-12,14-15H2
InChIKeyLAGAENSQHMCPHQ-UHFFFAOYSA-N
MW527.01 g/mol
LogP3.26
Rot. Bonds5

About 3-benzyl-7-chloro-5-[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidin-3-yl]triazolo[4,5-d]pyrimidine

3-benzyl-7-chloro-5-[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidin-3-yl]triazolo[4,5-d]pyrimidine (PubChem CID 73099544) has the molecular formula C24H23ClN6O4S and a molecular weight of 527.01 g/mol. Its IUPAC name is 3-benzyl-7-chloro-5-[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidin-3-yl]triazolo[4,5-d]pyrimidine.

Molecular Properties

Compound Name3-benzyl-7-chloro-5-[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidin-3-yl]triazolo[4,5-d]pyrimidine
PubChem CID73099544
Molecular FormulaC24H23ClN6O4S
Molecular Weight527.01 g/mol
Exact Mass526.12
IUPAC Name3-benzyl-7-chloro-5-[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidin-3-yl]triazolo[4,5-d]pyrimidine
SMILESO=S(=O)(c1ccc2c(c1)OCCO2)N1CCCC(c2nc(Cl)c3nnn(Cc4ccccc4)c3n2)C1
InChIInChI=1S/C24H23ClN6O4S/c25-22-21-24(31(29-28-21)14-16-5-2-1-3-6-16)27-23(26-22)17-7-4-10-30(15-17)36(32,33)18-8-9-19-20(13-18)35-12-11-34-19/h1-3,5-6,8-9,13,17H,4,7,10-12,14-15H2
InChIKeyLAGAENSQHMCPHQ-UHFFFAOYSA-N
XLogP3.26
TPSA112.33 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.01
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

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-[(3R)-1-(4-fluorophenyl)sulfonylpiperidin-3-yl]-6H-triazolo[4,5-d]pyrimidin-7-one
CID 136911456
3-benzyl-5-[(3S)-1-(3-nitrophenyl)sulfonylpiperidin-3-yl]-6H-triazolo[4,5-d]pyrimidin-7-one
CID 135887427
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
7-chloro-3-[(4-chlorophenyl)methyl]-5-cyclopropyltriazolo[4,5-d]pyrimidine
CID 71480209
5-[1-(benzenesulfonyl)piperidin-3-yl]-3-[(2,5-dimethylphenyl)methyl]-6H-triazolo[4,5-d]pyrimidin-7-one
CID 135399300
4-benzyl-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidine
CID 1129609
2-[(3S)-3-[3-[(3-chlorophenyl)methyl]-7-oxo-6H-triazolo[4,5-d]pyrimidin-5-yl]piperidin-1-yl]sulfonylbenzonitrile
CID 136811063
1-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)-3-phenylazepane
CID 121146254
(3R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidine-3-carboxylate
CID 7130575
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperidin-3-ol
CID 43394271

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-7-chloro-5-[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidin-3-yl]triazolo[4,5-d]pyrimidine?
The IUPAC name of 3-benzyl-7-chloro-5-[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidin-3-yl]triazolo[4,5-d]pyrimidine (CID 73099544) is 3-benzyl-7-chloro-5-[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidin-3-yl]triazolo[4,5-d]pyrimidine.
What is the SMILES notation for 3-benzyl-7-chloro-5-[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidin-3-yl]triazolo[4,5-d]pyrimidine?
The canonical SMILES for 3-benzyl-7-chloro-5-[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidin-3-yl]triazolo[4,5-d]pyrimidine is O=S(=O)(c1ccc2c(c1)OCCO2)N1CCCC(c2nc(Cl)c3nnn(Cc4ccccc4)c3n2)C1.
What is the InChIKey of 3-benzyl-7-chloro-5-[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidin-3-yl]triazolo[4,5-d]pyrimidine?
The InChIKey is LAGAENSQHMCPHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClN6O4S/c25-22-21-24(31(29-28-21)14-16-5-2-1-3-6-16)27-23(26-22)17-7-4-10-30(15-17)36(32,33)18-8-9-19-20(13-18)35-12-11-34-19/h1-3,5-6,8-9,13,17H,4,7,10-12,14-15H2.
What are the key properties of 3-benzyl-7-chloro-5-[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidin-3-yl]triazolo[4,5-d]pyrimidine?
3-benzyl-7-chloro-5-[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidin-3-yl]triazolo[4,5-d]pyrimidine has a molecular weight of 527.01 g/mol, XLogP of 3.26, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-7-chloro-5-[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidin-3-yl]triazolo[4,5-d]pyrimidine is sourced from PubChem (CID 73099544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).