2-[[2-(4-methylphenyl)-4-oxo-5H-pyrazolo[1,5-d][1,2,4]triazin-7-yl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one

C21H16N6O2S — CID 50786712

IUPAC2-[[2-(4-methylphenyl)-4-oxo-5H-pyrazolo[1,5-d][1,2,4]triazin-7-yl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one
SMILESCc1ccc(-c2cc3c(=O)[nH]nc(SCc4cc(=O)n5ccccc5n4)n3n2)cc1
InChIInChI=1S/C21H16N6O2S/c1-13-5-7-14(8-6-13)16-11-17-20(29)23-24-21(27(17)25-16)30-12-15-10-19(28)26-9-3-2-4-18(26)22-15/h2-11H,12H2,1H3,(H,23,29)
InChIKeyUHSCCKLJYLZMTH-UHFFFAOYSA-N
MW416.47 g/mol
LogP2.69
Rot. Bonds4

About 2-[[2-(4-methylphenyl)-4-oxo-5H-pyrazolo[1,5-d][1,2,4]triazin-7-yl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one

2-[[2-(4-methylphenyl)-4-oxo-5H-pyrazolo[1,5-d][1,2,4]triazin-7-yl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one (PubChem CID 50786712) has the molecular formula C21H16N6O2S and a molecular weight of 416.47 g/mol. Its IUPAC name is 2-[[2-(4-methylphenyl)-4-oxo-5H-pyrazolo[1,5-d][1,2,4]triazin-7-yl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one.

Molecular Properties

Compound Name2-[[2-(4-methylphenyl)-4-oxo-5H-pyrazolo[1,5-d][1,2,4]triazin-7-yl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one
PubChem CID50786712
Molecular FormulaC21H16N6O2S
Molecular Weight416.47 g/mol
Exact Mass416.11
IUPAC Name2-[[2-(4-methylphenyl)-4-oxo-5H-pyrazolo[1,5-d][1,2,4]triazin-7-yl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one
SMILESCc1ccc(-c2cc3c(=O)[nH]nc(SCc4cc(=O)n5ccccc5n4)n3n2)cc1
InChIInChI=1S/C21H16N6O2S/c1-13-5-7-14(8-6-13)16-11-17-20(29)23-24-21(27(17)25-16)30-12-15-10-19(28)26-9-3-2-4-18(26)22-15/h2-11H,12H2,1H3,(H,23,29)
InChIKeyUHSCCKLJYLZMTH-UHFFFAOYSA-N
XLogP2.69
TPSA97.42 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.47
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[[2-(4-methylphenyl)-4-oxo-5H-pyrazolo[1,5-d][1,2,4]triazin-7-yl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one with MolForge

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Related Compounds

2-(4-methylphenyl)-7-[(2-methylphenyl)methylsulfanyl]-5H-pyrazolo[1,5-d][1,2,4]triazin-4-one
CID 50786662
2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanylmethyl)pyrido[1,2-a]pyrimidin-4-one
CID 18203371
7-benzylsulfanyl-2-(4-ethoxyphenyl)-5H-pyrazolo[1,5-d][1,2,4]triazin-4-one
CID 50786576
2-[(2-methyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one
CID 4172773
2-[[2-(4-fluorophenyl)-4-oxo-5H-pyrazolo[1,5-d][1,2,4]triazin-7-yl]sulfanyl]-N-(4-methylphenyl)acetamide
CID 50771608
2-[[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one
CID 51210417
2-(4-methylphenyl)-7-[[4-(2-oxopyrrolidin-1-yl)phenyl]methylsulfanyl]-5H-pyrazolo[1,5-d][1,2,4]triazin-4-one
CID 50786781
2-[[1-(3-methylphenyl)tetrazol-5-yl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one
CID 51216820
2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one
CID 51210410
3-methyl-2-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]quinazolin-4-one
CID 18130602
2-[[2-(4-fluorophenyl)-4-oxo-5H-pyrazolo[1,5-d][1,2,4]triazin-7-yl]sulfanyl]-N-phenylacetamide
CID 50771589
2-[(4-methylanilino)methyl]pyrido[1,2-a]pyrimidin-4-one
CID 60671462

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4-methylphenyl)-4-oxo-5H-pyrazolo[1,5-d][1,2,4]triazin-7-yl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one?
The IUPAC name of 2-[[2-(4-methylphenyl)-4-oxo-5H-pyrazolo[1,5-d][1,2,4]triazin-7-yl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one (CID 50786712) is 2-[[2-(4-methylphenyl)-4-oxo-5H-pyrazolo[1,5-d][1,2,4]triazin-7-yl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one.
What is the SMILES notation for 2-[[2-(4-methylphenyl)-4-oxo-5H-pyrazolo[1,5-d][1,2,4]triazin-7-yl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one?
The canonical SMILES for 2-[[2-(4-methylphenyl)-4-oxo-5H-pyrazolo[1,5-d][1,2,4]triazin-7-yl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one is Cc1ccc(-c2cc3c(=O)[nH]nc(SCc4cc(=O)n5ccccc5n4)n3n2)cc1.
What is the InChIKey of 2-[[2-(4-methylphenyl)-4-oxo-5H-pyrazolo[1,5-d][1,2,4]triazin-7-yl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one?
The InChIKey is UHSCCKLJYLZMTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N6O2S/c1-13-5-7-14(8-6-13)16-11-17-20(29)23-24-21(27(17)25-16)30-12-15-10-19(28)26-9-3-2-4-18(26)22-15/h2-11H,12H2,1H3,(H,23,29).
What are the key properties of 2-[[2-(4-methylphenyl)-4-oxo-5H-pyrazolo[1,5-d][1,2,4]triazin-7-yl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one?
2-[[2-(4-methylphenyl)-4-oxo-5H-pyrazolo[1,5-d][1,2,4]triazin-7-yl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one has a molecular weight of 416.47 g/mol, XLogP of 2.69, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(4-methylphenyl)-4-oxo-5H-pyrazolo[1,5-d][1,2,4]triazin-7-yl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 50786712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).