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

C20H14FN7OS — CID 137272609

IUPAC6-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESCn1c(Sc2nc3c(cnn3-c3ccccc3)c(=O)[nH]2)nnc1-c1ccccc1F
InChIInChI=1S/C20H14FN7OS/c1-27-17(13-9-5-6-10-15(13)21)25-26-20(27)30-19-23-16-14(18(29)24-19)11-22-28(16)12-7-3-2-4-8-12/h2-11H,1H3,(H,23,24,29)
InChIKeyWVJCOVZGIJVNLS-UHFFFAOYSA-N
MW419.45 g/mol
LogP3.19
Rot. Bonds4

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

6-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 137272609) has the molecular formula C20H14FN7OS and a molecular weight of 419.45 g/mol. Its IUPAC name is 6-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
PubChem CID137272609
Molecular FormulaC20H14FN7OS
Molecular Weight419.45 g/mol
Exact Mass419.10
IUPAC Name6-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESCn1c(Sc2nc3c(cnn3-c3ccccc3)c(=O)[nH]2)nnc1-c1ccccc1F
InChIInChI=1S/C20H14FN7OS/c1-27-17(13-9-5-6-10-15(13)21)25-26-20(27)30-19-23-16-14(18(29)24-19)11-22-28(16)12-7-3-2-4-8-12/h2-11H,1H3,(H,23,24,29)
InChIKeyWVJCOVZGIJVNLS-UHFFFAOYSA-N
XLogP3.19
TPSA94.28 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.45
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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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-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137272603
6-[[5-(4-fluorophenyl)-1,3-oxazol-2-yl]sulfanyl]-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137272667
(2R)-N-(2-fluorophenyl)-2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]propanamide
CID 135881183
6-(2-fluorophenyl)-5-(4-fluorophenyl)-1-phenylpyrazolo[5,4-d]pyrimidin-4-one
CID 1068283
1-(4-methylphenyl)-6-(1-phenylethylsulfanyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 135468340
6-butan-2-ylsulfanyl-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 135468804
1-(3-methylphenyl)-6-methylsulfanyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 136637867
N,N-diethyl-2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]acetamide
CID 135543515
6-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 136934134
1-phenyl-6-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137272693
N,N-dimethyl-2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]acetamide
CID 135697638

Frequently Asked Questions

What is the IUPAC name of 6-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The IUPAC name of 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) is 6-[[5-(2-fluorophenyl)-4-methyl-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-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The canonical SMILES for 6-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one is Cn1c(Sc2nc3c(cnn3-c3ccccc3)c(=O)[nH]2)nnc1-c1ccccc1F.
What is the InChIKey of 6-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The InChIKey is WVJCOVZGIJVNLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14FN7OS/c1-27-17(13-9-5-6-10-15(13)21)25-26-20(27)30-19-23-16-14(18(29)24-19)11-22-28(16)12-7-3-2-4-8-12/h2-11H,1H3,(H,23,24,29).
What are the key properties of 6-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one?
6-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 419.45 g/mol, XLogP of 3.19, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 137272609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).