2-[(2,4-dichlorophenyl)methylsulfanyl]-7-methyl-8-phenyl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one

C19H14Cl2N4OS — CID 136949694

IUPAC2-[(2,4-dichlorophenyl)methylsulfanyl]-7-methyl-8-phenyl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
SMILESCc1nn2c(=O)[nH]c(SCc3ccc(Cl)cc3Cl)nc2c1-c1ccccc1
InChIInChI=1S/C19H14Cl2N4OS/c1-11-16(12-5-3-2-4-6-12)17-22-18(23-19(26)25(17)24-11)27-10-13-7-8-14(20)9-15(13)21/h2-9H,10H2,1H3,(H,22,23,26)
InChIKeyJOHDYGATSDNAQX-UHFFFAOYSA-N
MW417.32 g/mol
LogP4.99
Rot. Bonds4

About 2-[(2,4-dichlorophenyl)methylsulfanyl]-7-methyl-8-phenyl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one

2-[(2,4-dichlorophenyl)methylsulfanyl]-7-methyl-8-phenyl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one (PubChem CID 136949694) has the molecular formula C19H14Cl2N4OS and a molecular weight of 417.32 g/mol. Its IUPAC name is 2-[(2,4-dichlorophenyl)methylsulfanyl]-7-methyl-8-phenyl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one.

Molecular Properties

Compound Name2-[(2,4-dichlorophenyl)methylsulfanyl]-7-methyl-8-phenyl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
PubChem CID136949694
Molecular FormulaC19H14Cl2N4OS
Molecular Weight417.32 g/mol
Exact Mass416.03
IUPAC Name2-[(2,4-dichlorophenyl)methylsulfanyl]-7-methyl-8-phenyl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
SMILESCc1nn2c(=O)[nH]c(SCc3ccc(Cl)cc3Cl)nc2c1-c1ccccc1
InChIInChI=1S/C19H14Cl2N4OS/c1-11-16(12-5-3-2-4-6-12)17-22-18(23-19(26)25(17)24-11)27-10-13-7-8-14(20)9-15(13)21/h2-9H,10H2,1H3,(H,22,23,26)
InChIKeyJOHDYGATSDNAQX-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-[(2,4-dichlorophenyl)methylsulfanyl]-7-methyl-8-phenyl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one?
The IUPAC name of 2-[(2,4-dichlorophenyl)methylsulfanyl]-7-methyl-8-phenyl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one (CID 136949694) is 2-[(2,4-dichlorophenyl)methylsulfanyl]-7-methyl-8-phenyl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one.
What is the SMILES notation for 2-[(2,4-dichlorophenyl)methylsulfanyl]-7-methyl-8-phenyl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one?
The canonical SMILES for 2-[(2,4-dichlorophenyl)methylsulfanyl]-7-methyl-8-phenyl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one is Cc1nn2c(=O)[nH]c(SCc3ccc(Cl)cc3Cl)nc2c1-c1ccccc1.
What is the InChIKey of 2-[(2,4-dichlorophenyl)methylsulfanyl]-7-methyl-8-phenyl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one?
The InChIKey is JOHDYGATSDNAQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14Cl2N4OS/c1-11-16(12-5-3-2-4-6-12)17-22-18(23-19(26)25(17)24-11)27-10-13-7-8-14(20)9-15(13)21/h2-9H,10H2,1H3,(H,22,23,26).
What are the key properties of 2-[(2,4-dichlorophenyl)methylsulfanyl]-7-methyl-8-phenyl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one?
2-[(2,4-dichlorophenyl)methylsulfanyl]-7-methyl-8-phenyl-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-[(2,4-dichlorophenyl)methylsulfanyl]-7-methyl-8-phenyl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one is sourced from PubChem (CID 136949694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).