3-benzylsulfanyl-6-[(E)-2-(4-fluorophenyl)ethenyl]-4H-1,2,4-triazin-5-one

C18H14FN3OS — CID 135524583

IUPAC3-benzylsulfanyl-6-[(E)-2-(4-fluorophenyl)ethenyl]-4H-1,2,4-triazin-5-one
SMILESO=c1[nH]c(SCc2ccccc2)nnc1/C=C/c1ccc(F)cc1
InChIInChI=1S/C18H14FN3OS/c19-15-9-6-13(7-10-15)8-11-16-17(23)20-18(22-21-16)24-12-14-4-2-1-3-5-14/h1-11H,12H2,(H,20,22,23)/b11-8+
InChIKeyIPWDOUZZCGZUSR-DHZHZOJOSA-N
MW339.40 g/mol
LogP3.77
Rot. Bonds5

About 3-benzylsulfanyl-6-[(E)-2-(4-fluorophenyl)ethenyl]-4H-1,2,4-triazin-5-one

3-benzylsulfanyl-6-[(E)-2-(4-fluorophenyl)ethenyl]-4H-1,2,4-triazin-5-one (PubChem CID 135524583) has the molecular formula C18H14FN3OS and a molecular weight of 339.40 g/mol. Its IUPAC name is 3-benzylsulfanyl-6-[(E)-2-(4-fluorophenyl)ethenyl]-4H-1,2,4-triazin-5-one.

Molecular Properties

Compound Name3-benzylsulfanyl-6-[(E)-2-(4-fluorophenyl)ethenyl]-4H-1,2,4-triazin-5-one
PubChem CID135524583
Molecular FormulaC18H14FN3OS
Molecular Weight339.40 g/mol
Exact Mass339.08
IUPAC Name3-benzylsulfanyl-6-[(E)-2-(4-fluorophenyl)ethenyl]-4H-1,2,4-triazin-5-one
SMILESO=c1[nH]c(SCc2ccccc2)nnc1/C=C/c1ccc(F)cc1
InChIInChI=1S/C18H14FN3OS/c19-15-9-6-13(7-10-15)8-11-16-17(23)20-18(22-21-16)24-12-14-4-2-1-3-5-14/h1-11H,12H2,(H,20,22,23)/b11-8+
InChIKeyIPWDOUZZCGZUSR-DHZHZOJOSA-N
XLogP3.77
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.40
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

6-[2-(4-chlorophenyl)ethenyl]-3-methylsulfanyl-4H-1,2,4-triazin-5-one
CID 137244901
2-benzylsulfanyl-5-[(4-fluorophenyl)methyl]-4-hydroxy-1H-pyrimidin-6-one
CID 46707171
3-[(4-aminophenyl)methylsulfanyl]-6-benzyl-4H-1,2,4-triazin-5-one
CID 136923271
3-benzyl-5-[(4-fluorophenyl)methylsulfanyl]-6H-triazolo[4,5-d]pyrimidin-7-one
CID 135413834
3-[2-(4-fluorophenyl)ethenyl]-1H-quinoxalin-2-one
CID 2975704
2-benzylsulfanyl-7-[(E)-2-(4-fluorophenyl)ethenyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 13188223
2-benzylsulfanyl-4,5-dimethyl-1H-pyrimidin-6-one
CID 135403428
6-methyl-3-[(E)-3-phenylprop-2-enyl]sulfanyl-4H-1,2,4-triazin-5-one
CID 135449345
3-[(4-benzoylphenyl)methylsulfanyl]-6-phenyl-4H-1,2,4-triazin-5-one
CID 135629949
5-ethyl-2-[(4-fluorophenyl)methylsulfanyl]-1H-pyrimidin-6-one
CID 18768448
6-methyl-3-(2-phenylethylsulfanyl)-4H-1,2,4-triazin-5-one
CID 135399067
2-benzylsulfanyl-5-ethyl-4-hydroxy-1H-pyrimidin-6-one
CID 3414179

Frequently Asked Questions

What is the IUPAC name of 3-benzylsulfanyl-6-[(E)-2-(4-fluorophenyl)ethenyl]-4H-1,2,4-triazin-5-one?
The IUPAC name of 3-benzylsulfanyl-6-[(E)-2-(4-fluorophenyl)ethenyl]-4H-1,2,4-triazin-5-one (CID 135524583) is 3-benzylsulfanyl-6-[(E)-2-(4-fluorophenyl)ethenyl]-4H-1,2,4-triazin-5-one.
What is the SMILES notation for 3-benzylsulfanyl-6-[(E)-2-(4-fluorophenyl)ethenyl]-4H-1,2,4-triazin-5-one?
The canonical SMILES for 3-benzylsulfanyl-6-[(E)-2-(4-fluorophenyl)ethenyl]-4H-1,2,4-triazin-5-one is O=c1[nH]c(SCc2ccccc2)nnc1/C=C/c1ccc(F)cc1.
What is the InChIKey of 3-benzylsulfanyl-6-[(E)-2-(4-fluorophenyl)ethenyl]-4H-1,2,4-triazin-5-one?
The InChIKey is IPWDOUZZCGZUSR-DHZHZOJOSA-N. The full InChI is InChI=1S/C18H14FN3OS/c19-15-9-6-13(7-10-15)8-11-16-17(23)20-18(22-21-16)24-12-14-4-2-1-3-5-14/h1-11H,12H2,(H,20,22,23)/b11-8+.
What are the key properties of 3-benzylsulfanyl-6-[(E)-2-(4-fluorophenyl)ethenyl]-4H-1,2,4-triazin-5-one?
3-benzylsulfanyl-6-[(E)-2-(4-fluorophenyl)ethenyl]-4H-1,2,4-triazin-5-one has a molecular weight of 339.40 g/mol, XLogP of 3.77, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzylsulfanyl-6-[(E)-2-(4-fluorophenyl)ethenyl]-4H-1,2,4-triazin-5-one is sourced from PubChem (CID 135524583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).