3-[[4-(4-fluorobenzoyl)phenyl]methylsulfanyl]-6-methyl-4H-1,2,4-triazin-5-one

C18H14FN3O2S — CID 135483455

IUPAC3-[[4-(4-fluorobenzoyl)phenyl]methylsulfanyl]-6-methyl-4H-1,2,4-triazin-5-one
SMILESCc1nnc(SCc2ccc(C(=O)c3ccc(F)cc3)cc2)[nH]c1=O
InChIInChI=1S/C18H14FN3O2S/c1-11-17(24)20-18(22-21-11)25-10-12-2-4-13(5-3-12)16(23)14-6-8-15(19)9-7-14/h2-9H,10H2,1H3,(H,20,22,24)
InChIKeyQAUZFVMEEKXZKK-UHFFFAOYSA-N
MW355.39 g/mol
LogP3.14
Rot. Bonds5

About 3-[[4-(4-fluorobenzoyl)phenyl]methylsulfanyl]-6-methyl-4H-1,2,4-triazin-5-one

3-[[4-(4-fluorobenzoyl)phenyl]methylsulfanyl]-6-methyl-4H-1,2,4-triazin-5-one (PubChem CID 135483455) has the molecular formula C18H14FN3O2S and a molecular weight of 355.39 g/mol. Its IUPAC name is 3-[[4-(4-fluorobenzoyl)phenyl]methylsulfanyl]-6-methyl-4H-1,2,4-triazin-5-one.

Molecular Properties

Compound Name3-[[4-(4-fluorobenzoyl)phenyl]methylsulfanyl]-6-methyl-4H-1,2,4-triazin-5-one
PubChem CID135483455
Molecular FormulaC18H14FN3O2S
Molecular Weight355.39 g/mol
Exact Mass355.08
IUPAC Name3-[[4-(4-fluorobenzoyl)phenyl]methylsulfanyl]-6-methyl-4H-1,2,4-triazin-5-one
SMILESCc1nnc(SCc2ccc(C(=O)c3ccc(F)cc3)cc2)[nH]c1=O
InChIInChI=1S/C18H14FN3O2S/c1-11-17(24)20-18(22-21-11)25-10-12-2-4-13(5-3-12)16(23)14-6-8-15(19)9-7-14/h2-9H,10H2,1H3,(H,20,22,24)
InChIKeyQAUZFVMEEKXZKK-UHFFFAOYSA-N
XLogP3.14
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.39
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[(2,6-difluorophenyl)methyl]-2-[2-(4-fluorophenyl)-2-oxo-ethyl]sulfanyl-5-methyl-1H-pyrimidin-6-one
CID 135949035
6-methyl-3-[2-oxo-2-(2,4,5-trimethylphenyl)ethyl]sulfanyl-4H-1,2,4-triazin-5-one
CID 135519963
2-(5-Hydroxy-6-methyl-[1,2,4]triazin-3-ylsulfanyl)-1-(2,3,5,6-tetramethyl-phenyl)-ethanone
CID 135501951
6-methyl-3-(2-oxo-1,2-diphenylethyl)sulfanyl-4H-1,2,4-triazin-5-one
CID 135445824
3-[2-(4-ethylphenyl)-2-oxoethyl]sulfanyl-6-methyl-4H-1,2,4-triazin-5-one
CID 135500435
(2E)-2-[(Z)-1-(4-acetylphenyl)ethylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 145967076
(2Z)-2-(cyclohexylidenehydrazinylidene)-5-[2-(4-fluorophenyl)-2-oxoethyl]-1,3-thiazolidin-4-one
CID 155544540
3-[(3-benzoylphenyl)methylsulfanyl]-6-methyl-4H-1,2,4-triazin-5-one
CID 135436065
4-[(6-Amino-4-hydroxypyrimidin-2-ylthio)methyl]phenyl phenyl ketone
CID 135466654
7-{[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl}-3-methyl-4H-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one
CID 7286722
4-amino-3-((2-(4-fluorophenyl)-2-oxoethyl)thio)-6-methyl-1,2,4-triazin-5(4H)-one
CID 7424835
6-[(4-tert-butylphenyl)methyl]-3-[(3-fluorophenyl)methylsulfanyl]-4H-1,2,4-triazin-5-one
CID 135910107

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(4-fluorobenzoyl)phenyl]methylsulfanyl]-6-methyl-4H-1,2,4-triazin-5-one?
The IUPAC name of 3-[[4-(4-fluorobenzoyl)phenyl]methylsulfanyl]-6-methyl-4H-1,2,4-triazin-5-one (CID 135483455) is 3-[[4-(4-fluorobenzoyl)phenyl]methylsulfanyl]-6-methyl-4H-1,2,4-triazin-5-one.
What is the SMILES notation for 3-[[4-(4-fluorobenzoyl)phenyl]methylsulfanyl]-6-methyl-4H-1,2,4-triazin-5-one?
The canonical SMILES for 3-[[4-(4-fluorobenzoyl)phenyl]methylsulfanyl]-6-methyl-4H-1,2,4-triazin-5-one is Cc1nnc(SCc2ccc(C(=O)c3ccc(F)cc3)cc2)[nH]c1=O.
What is the InChIKey of 3-[[4-(4-fluorobenzoyl)phenyl]methylsulfanyl]-6-methyl-4H-1,2,4-triazin-5-one?
The InChIKey is QAUZFVMEEKXZKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14FN3O2S/c1-11-17(24)20-18(22-21-11)25-10-12-2-4-13(5-3-12)16(23)14-6-8-15(19)9-7-14/h2-9H,10H2,1H3,(H,20,22,24).
What are the key properties of 3-[[4-(4-fluorobenzoyl)phenyl]methylsulfanyl]-6-methyl-4H-1,2,4-triazin-5-one?
3-[[4-(4-fluorobenzoyl)phenyl]methylsulfanyl]-6-methyl-4H-1,2,4-triazin-5-one has a molecular weight of 355.39 g/mol, XLogP of 3.14, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(4-fluorobenzoyl)phenyl]methylsulfanyl]-6-methyl-4H-1,2,4-triazin-5-one is sourced from PubChem (CID 135483455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).