2-[(2,6-dichlorophenyl)methylsulfanyl]-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one

C12H8Cl2N4OS — CID 135511451

IUPAC2-[(2,6-dichlorophenyl)methylsulfanyl]-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
SMILESO=c1[nH]c(SCc2c(Cl)cccc2Cl)nc2ccnn12
InChIInChI=1S/C12H8Cl2N4OS/c13-8-2-1-3-9(14)7(8)6-20-11-16-10-4-5-15-18(10)12(19)17-11/h1-5H,6H2,(H,16,17,19)
InChIKeyFGWDLUIRUMDJKM-UHFFFAOYSA-N
MW327.20 g/mol
LogP3.02
Rot. Bonds3

About 2-[(2,6-dichlorophenyl)methylsulfanyl]-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one

2-[(2,6-dichlorophenyl)methylsulfanyl]-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one (PubChem CID 135511451) has the molecular formula C12H8Cl2N4OS and a molecular weight of 327.20 g/mol. Its IUPAC name is 2-[(2,6-dichlorophenyl)methylsulfanyl]-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one.

Molecular Properties

Compound Name2-[(2,6-dichlorophenyl)methylsulfanyl]-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
PubChem CID135511451
Molecular FormulaC12H8Cl2N4OS
Molecular Weight327.20 g/mol
Exact Mass325.98
IUPAC Name2-[(2,6-dichlorophenyl)methylsulfanyl]-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
SMILESO=c1[nH]c(SCc2c(Cl)cccc2Cl)nc2ccnn12
InChIInChI=1S/C12H8Cl2N4OS/c13-8-2-1-3-9(14)7(8)6-20-11-16-10-4-5-15-18(10)12(19)17-11/h1-5H,6H2,(H,16,17,19)
InChIKeyFGWDLUIRUMDJKM-UHFFFAOYSA-N
XLogP3.02
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.20
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-((4-chlorobenzyl)thio)-8-(4-fluorophenyl)pyrazolo[1,5-a][1,3,5]triazin-4(3H)-one
CID 135656074
2-((2-chloro-6-fluorobenzyl)thio)-8-phenylpyrazolo[1,5-a][1,3,5]triazin-4(3H)-one
CID 136949561
2-((2-chloro-6-fluorobenzyl)thio)-8-(p-tolyl)pyrazolo[1,5-a][1,3,5]triazin-4(3H)-one
CID 136949586
2-((2-chloro-6-fluorobenzyl)thio)-8-(4-fluorophenyl)pyrazolo[1,5-a][1,3,5]triazin-4(3H)-one
CID 136949609
2-((2-chlorobenzyl)thio)-8-(4-fluorophenyl)pyrazolo[1,5-a][1,3,5]triazin-4(3H)-one
CID 136949611
2-((3-chlorobenzyl)thio)-8-(4-fluorophenyl)pyrazolo[1,5-a][1,3,5]triazin-4(3H)-one
CID 136949618
2-((2,4-dichlorobenzyl)thio)-8-(4-fluorophenyl)pyrazolo[1,5-a][1,3,5]triazin-4(3H)-one
CID 136949620
8-(4-chlorophenyl)-2-((3-fluorobenzyl)thio)pyrazolo[1,5-a][1,3,5]triazin-4(3H)-one
CID 136949625
8-(4-chlorophenyl)-2-((4-fluorobenzyl)thio)pyrazolo[1,5-a][1,3,5]triazin-4(3H)-one
CID 136949626
2-((2-chloro-6-fluorobenzyl)thio)-8-(4-chlorophenyl)pyrazolo[1,5-a][1,3,5]triazin-4(3H)-one
CID 136949632
8-(4-chlorophenyl)-2-((2-fluorobenzyl)thio)pyrazolo[1,5-a][1,3,5]triazin-4(3H)-one
CID 136949640
2-benzylsulfanyl-8-methyl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
CID 136072232

Frequently Asked Questions

What is the IUPAC name of 2-[(2,6-dichlorophenyl)methylsulfanyl]-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one?
The IUPAC name of 2-[(2,6-dichlorophenyl)methylsulfanyl]-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one (CID 135511451) is 2-[(2,6-dichlorophenyl)methylsulfanyl]-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one.
What is the SMILES notation for 2-[(2,6-dichlorophenyl)methylsulfanyl]-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one?
The canonical SMILES for 2-[(2,6-dichlorophenyl)methylsulfanyl]-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one is O=c1[nH]c(SCc2c(Cl)cccc2Cl)nc2ccnn12.
What is the InChIKey of 2-[(2,6-dichlorophenyl)methylsulfanyl]-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one?
The InChIKey is FGWDLUIRUMDJKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8Cl2N4OS/c13-8-2-1-3-9(14)7(8)6-20-11-16-10-4-5-15-18(10)12(19)17-11/h1-5H,6H2,(H,16,17,19).
What are the key properties of 2-[(2,6-dichlorophenyl)methylsulfanyl]-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one?
2-[(2,6-dichlorophenyl)methylsulfanyl]-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one has a molecular weight of 327.20 g/mol, XLogP of 3.02, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,6-dichlorophenyl)methylsulfanyl]-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one is sourced from PubChem (CID 135511451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).