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

C21H17N7O2S — CID 137272615

IUPAC6-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESCOc1ccc(-c2nnc(Sc3nc4c(cnn4-c4ccccc4)c(=O)[nH]3)n2C)cc1
InChIInChI=1S/C21H17N7O2S/c1-27-17(13-8-10-15(30-2)11-9-13)25-26-21(27)31-20-23-18-16(19(29)24-20)12-22-28(18)14-6-4-3-5-7-14/h3-12H,1-2H3,(H,23,24,29)
InChIKeyLUIFNKSFEVCILC-UHFFFAOYSA-N
MW431.48 g/mol
LogP3.06
Rot. Bonds5

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

6-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 137272615) has the molecular formula C21H17N7O2S and a molecular weight of 431.48 g/mol. Its IUPAC name is 6-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
PubChem CID137272615
Molecular FormulaC21H17N7O2S
Molecular Weight431.48 g/mol
Exact Mass431.12
IUPAC Name6-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESCOc1ccc(-c2nnc(Sc3nc4c(cnn4-c4ccccc4)c(=O)[nH]3)n2C)cc1
InChIInChI=1S/C21H17N7O2S/c1-27-17(13-8-10-15(30-2)11-9-13)25-26-21(27)31-20-23-18-16(19(29)24-20)12-22-28(18)14-6-4-3-5-7-14/h3-12H,1-2H3,(H,23,24,29)
InChIKeyLUIFNKSFEVCILC-UHFFFAOYSA-N
XLogP3.06
TPSA103.51 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.48
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

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-[[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-(4-methoxyphenyl)-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 135426480
1-(4-methoxyphenyl)-6-[(4-methylphenyl)methylsulfanyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 136637709
(2S)-N-(4-methoxyphenyl)-2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]propanamide
CID 135954460
ethyl 2-[[1-(4-methoxyphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetate
CID 136637717
6-[[5-(4-fluorophenyl)-1,3-oxazol-2-yl]sulfanyl]-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137272667
1-(4-methoxyphenyl)-6-[(3-methylphenyl)methylsulfanyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 136637707
5-(4-methoxyphenyl)-6-(4-methylphenyl)-1-phenylpyrazolo[5,4-d]pyrimidin-4-one
CID 2275304
5-(4-methoxyphenyl)-1,6-diphenylpyrazolo[5,4-d]pyrimidin-4-one
CID 67281727
6-[2-[(3S)-5-(4-methoxyphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 136910593
5-butyl-6-(4-methoxyphenyl)-1-phenylpyrazolo[5,4-d]pyrimidin-4-one
CID 2038166

Frequently Asked Questions

What is the IUPAC name of 6-[[5-(4-methoxyphenyl)-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-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one (CID 137272615) is 6-[[5-(4-methoxyphenyl)-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-(4-methoxyphenyl)-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-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one is COc1ccc(-c2nnc(Sc3nc4c(cnn4-c4ccccc4)c(=O)[nH]3)n2C)cc1.
What is the InChIKey of 6-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The InChIKey is LUIFNKSFEVCILC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N7O2S/c1-27-17(13-8-10-15(30-2)11-9-13)25-26-21(27)31-20-23-18-16(19(29)24-20)12-22-28(18)14-6-4-3-5-7-14/h3-12H,1-2H3,(H,23,24,29).
What are the key properties of 6-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one?
6-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 431.48 g/mol, XLogP of 3.06, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 137272615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).