8-(4-methylphenyl)-2-[(4-methylphenyl)methylsulfanyl]-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one

C20H18N4OS — CID 136949590

IUPAC8-(4-methylphenyl)-2-[(4-methylphenyl)methylsulfanyl]-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
SMILESCc1ccc(CSc2nc3c(-c4ccc(C)cc4)cnn3c(=O)[nH]2)cc1
InChIInChI=1S/C20H18N4OS/c1-13-3-7-15(8-4-13)12-26-19-22-18-17(11-21-24(18)20(25)23-19)16-9-5-14(2)6-10-16/h3-11H,12H2,1-2H3,(H,22,23,25)
InChIKeyWSWXNPKPOMSKCC-UHFFFAOYSA-N
MW362.46 g/mol
LogP3.99
Rot. Bonds4

About 8-(4-methylphenyl)-2-[(4-methylphenyl)methylsulfanyl]-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one

8-(4-methylphenyl)-2-[(4-methylphenyl)methylsulfanyl]-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one (PubChem CID 136949590) has the molecular formula C20H18N4OS and a molecular weight of 362.46 g/mol. Its IUPAC name is 8-(4-methylphenyl)-2-[(4-methylphenyl)methylsulfanyl]-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one.

Molecular Properties

Compound Name8-(4-methylphenyl)-2-[(4-methylphenyl)methylsulfanyl]-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
PubChem CID136949590
Molecular FormulaC20H18N4OS
Molecular Weight362.46 g/mol
Exact Mass362.12
IUPAC Name8-(4-methylphenyl)-2-[(4-methylphenyl)methylsulfanyl]-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
SMILESCc1ccc(CSc2nc3c(-c4ccc(C)cc4)cnn3c(=O)[nH]2)cc1
InChIInChI=1S/C20H18N4OS/c1-13-3-7-15(8-4-13)12-26-19-22-18-17(11-21-24(18)20(25)23-19)16-9-5-14(2)6-10-16/h3-11H,12H2,1-2H3,(H,22,23,25)
InChIKeyWSWXNPKPOMSKCC-UHFFFAOYSA-N
XLogP3.99
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.46
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(3,4-dichlorophenyl)methylsulfanyl]-8-(4-methylphenyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
CID 136949593
2-[(3-chlorophenyl)methylsulfanyl]-8-(4-methylphenyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
CID 136949597
2-[(2,4-dichlorophenyl)methylsulfanyl]-8-(4-methylphenyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
CID 136949599
2-[(3,4-dichlorophenyl)methylsulfanyl]-8-phenyl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
CID 136949568
8-(4-fluorophenyl)-2-[(2-fluorophenyl)methylsulfanyl]-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
CID 135656075
8-(4-fluorophenyl)-2-methylsulfanyl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
CID 135656103
1-(4-methylphenyl)-6-[(4-methylphenyl)methylsulfanyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 135529304
8-(4-fluorophenyl)-2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
CID 135656097
methyl 4-[(8-cyano-4-oxo-3H-pyrazolo[1,5-a][1,3,5]triazin-2-yl)sulfanylmethyl]benzoate
CID 166366606
1-(4-fluorophenyl)-6-[(4-methylphenyl)methylsulfanyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 135423587
1-(4-methoxyphenyl)-6-[(4-methylphenyl)methylsulfanyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 136637709
2-[(4-chlorophenyl)methylsulfanyl]-7-methyl-8-phenyl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
CID 136949680

Frequently Asked Questions

What is the IUPAC name of 8-(4-methylphenyl)-2-[(4-methylphenyl)methylsulfanyl]-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one?
The IUPAC name of 8-(4-methylphenyl)-2-[(4-methylphenyl)methylsulfanyl]-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one (CID 136949590) is 8-(4-methylphenyl)-2-[(4-methylphenyl)methylsulfanyl]-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one.
What is the SMILES notation for 8-(4-methylphenyl)-2-[(4-methylphenyl)methylsulfanyl]-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one?
The canonical SMILES for 8-(4-methylphenyl)-2-[(4-methylphenyl)methylsulfanyl]-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one is Cc1ccc(CSc2nc3c(-c4ccc(C)cc4)cnn3c(=O)[nH]2)cc1.
What is the InChIKey of 8-(4-methylphenyl)-2-[(4-methylphenyl)methylsulfanyl]-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one?
The InChIKey is WSWXNPKPOMSKCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4OS/c1-13-3-7-15(8-4-13)12-26-19-22-18-17(11-21-24(18)20(25)23-19)16-9-5-14(2)6-10-16/h3-11H,12H2,1-2H3,(H,22,23,25).
What are the key properties of 8-(4-methylphenyl)-2-[(4-methylphenyl)methylsulfanyl]-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one?
8-(4-methylphenyl)-2-[(4-methylphenyl)methylsulfanyl]-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one has a molecular weight of 362.46 g/mol, XLogP of 3.99, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4-methylphenyl)-2-[(4-methylphenyl)methylsulfanyl]-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one is sourced from PubChem (CID 136949590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).