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

C19H14Cl2N4OS — CID 136949593

IUPAC2-[(3,4-dichlorophenyl)methylsulfanyl]-8-(4-methylphenyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
SMILESCc1ccc(-c2cnn3c(=O)[nH]c(SCc4ccc(Cl)c(Cl)c4)nc23)cc1
InChIInChI=1S/C19H14Cl2N4OS/c1-11-2-5-13(6-3-11)14-9-22-25-17(14)23-18(24-19(25)26)27-10-12-4-7-15(20)16(21)8-12/h2-9H,10H2,1H3,(H,23,24,26)
InChIKeyLUWVASXQJYGHSL-UHFFFAOYSA-N
MW417.32 g/mol
LogP4.99
Rot. Bonds4

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

2-[(3,4-dichlorophenyl)methylsulfanyl]-8-(4-methylphenyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one (PubChem CID 136949593) has the molecular formula C19H14Cl2N4OS and a molecular weight of 417.32 g/mol. Its IUPAC name is 2-[(3,4-dichlorophenyl)methylsulfanyl]-8-(4-methylphenyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one.

Molecular Properties

Compound Name2-[(3,4-dichlorophenyl)methylsulfanyl]-8-(4-methylphenyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
PubChem CID136949593
Molecular FormulaC19H14Cl2N4OS
Molecular Weight417.32 g/mol
Exact Mass416.03
IUPAC Name2-[(3,4-dichlorophenyl)methylsulfanyl]-8-(4-methylphenyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
SMILESCc1ccc(-c2cnn3c(=O)[nH]c(SCc4ccc(Cl)c(Cl)c4)nc23)cc1
InChIInChI=1S/C19H14Cl2N4OS/c1-11-2-5-13(6-3-11)14-9-22-25-17(14)23-18(24-19(25)26)27-10-12-4-7-15(20)16(21)8-12/h2-9H,10H2,1H3,(H,23,24,26)
InChIKeyLUWVASXQJYGHSL-UHFFFAOYSA-N
XLogP4.99
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.32
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-dichlorophenyl)methylsulfanyl]-8-(4-methylphenyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one?
The IUPAC name of 2-[(3,4-dichlorophenyl)methylsulfanyl]-8-(4-methylphenyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one (CID 136949593) is 2-[(3,4-dichlorophenyl)methylsulfanyl]-8-(4-methylphenyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one.
What is the SMILES notation for 2-[(3,4-dichlorophenyl)methylsulfanyl]-8-(4-methylphenyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one?
The canonical SMILES for 2-[(3,4-dichlorophenyl)methylsulfanyl]-8-(4-methylphenyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one is Cc1ccc(-c2cnn3c(=O)[nH]c(SCc4ccc(Cl)c(Cl)c4)nc23)cc1.
What is the InChIKey of 2-[(3,4-dichlorophenyl)methylsulfanyl]-8-(4-methylphenyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one?
The InChIKey is LUWVASXQJYGHSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14Cl2N4OS/c1-11-2-5-13(6-3-11)14-9-22-25-17(14)23-18(24-19(25)26)27-10-12-4-7-15(20)16(21)8-12/h2-9H,10H2,1H3,(H,23,24,26).
What are the key properties of 2-[(3,4-dichlorophenyl)methylsulfanyl]-8-(4-methylphenyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one?
2-[(3,4-dichlorophenyl)methylsulfanyl]-8-(4-methylphenyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one has a molecular weight of 417.32 g/mol, XLogP of 4.99, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4-dichlorophenyl)methylsulfanyl]-8-(4-methylphenyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one is sourced from PubChem (CID 136949593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).