6-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one

C21H16ClN7OS — CID 137272603

IUPAC6-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESCCn1c(Sc2nc3c(cnn3-c3ccccc3)c(=O)[nH]2)nnc1-c1ccc(Cl)cc1
InChIInChI=1S/C21H16ClN7OS/c1-2-28-17(13-8-10-14(22)11-9-13)26-27-21(28)31-20-24-18-16(19(30)25-20)12-23-29(18)15-6-4-3-5-7-15/h3-12H,2H2,1H3,(H,24,25,30)
InChIKeyJUHZPMATZVELFL-UHFFFAOYSA-N
MW449.93 g/mol
LogP4.19
Rot. Bonds5

About 6-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one

6-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 137272603) has the molecular formula C21H16ClN7OS and a molecular weight of 449.93 g/mol. Its IUPAC name is 6-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
PubChem CID137272603
Molecular FormulaC21H16ClN7OS
Molecular Weight449.93 g/mol
Exact Mass449.08
IUPAC Name6-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESCCn1c(Sc2nc3c(cnn3-c3ccccc3)c(=O)[nH]2)nnc1-c1ccc(Cl)cc1
InChIInChI=1S/C21H16ClN7OS/c1-2-28-17(13-8-10-14(22)11-9-13)26-27-21(28)31-20-24-18-16(19(30)25-20)12-23-29(18)15-6-4-3-5-7-15/h3-12H,2H2,1H3,(H,24,25,30)
InChIKeyJUHZPMATZVELFL-UHFFFAOYSA-N
XLogP4.19
TPSA94.28 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.93
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 6-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one with MolForge

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Launch Full Analysis

Related Compounds

6-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137272615
6-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137272609
6-[(4-chlorophenyl)methylsulfanyl]-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 135498660
6-benzylsulfanyl-1-(4-chlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 135526681
6-butan-2-ylsulfanyl-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 135468804
6-[(2,4-dichlorophenyl)methylsulfanyl]-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 135883521
1-phenyl-6-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137272693
1-(4-methylphenyl)-6-(1-phenylethylsulfanyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 135468340
ethyl (2R)-2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]propanoate
CID 136801862
6-[[5-(4-fluorophenyl)-1,3-oxazol-2-yl]sulfanyl]-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137272667
6-[(5-chloro-2-methoxyphenyl)methylsulfanyl]-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 135759789
1-(4-methylphenyl)-6-propylsulfanyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 135418830

Frequently Asked Questions

What is the IUPAC name of 6-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The IUPAC name of 6-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one (CID 137272603) is 6-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 6-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The canonical SMILES for 6-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one is CCn1c(Sc2nc3c(cnn3-c3ccccc3)c(=O)[nH]2)nnc1-c1ccc(Cl)cc1.
What is the InChIKey of 6-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The InChIKey is JUHZPMATZVELFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClN7OS/c1-2-28-17(13-8-10-14(22)11-9-13)26-27-21(28)31-20-24-18-16(19(30)25-20)12-23-29(18)15-6-4-3-5-7-15/h3-12H,2H2,1H3,(H,24,25,30).
What are the key properties of 6-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one?
6-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 449.93 g/mol, XLogP of 4.19, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 137272603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).