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

C18H16FN3O2S — CID 135561376

IUPAC3-[(4-fluorophenyl)methylsulfanyl]-6-[(4-methoxyphenyl)methyl]-4H-1,2,4-triazin-5-one
SMILESCOc1ccc(Cc2nnc(SCc3ccc(F)cc3)[nH]c2=O)cc1
InChIInChI=1S/C18H16FN3O2S/c1-24-15-8-4-12(5-9-15)10-16-17(23)20-18(22-21-16)25-11-13-2-6-14(19)7-3-13/h2-9H,10-11H2,1H3,(H,20,22,23)
InChIKeyZFRFAHRHOVBKDP-UHFFFAOYSA-N
MW357.41 g/mol
LogP3.20
Rot. Bonds6

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

3-[(4-fluorophenyl)methylsulfanyl]-6-[(4-methoxyphenyl)methyl]-4H-1,2,4-triazin-5-one (PubChem CID 135561376) has the molecular formula C18H16FN3O2S and a molecular weight of 357.41 g/mol. Its IUPAC name is 3-[(4-fluorophenyl)methylsulfanyl]-6-[(4-methoxyphenyl)methyl]-4H-1,2,4-triazin-5-one.

Molecular Properties

Compound Name3-[(4-fluorophenyl)methylsulfanyl]-6-[(4-methoxyphenyl)methyl]-4H-1,2,4-triazin-5-one
PubChem CID135561376
Molecular FormulaC18H16FN3O2S
Molecular Weight357.41 g/mol
Exact Mass357.09
IUPAC Name3-[(4-fluorophenyl)methylsulfanyl]-6-[(4-methoxyphenyl)methyl]-4H-1,2,4-triazin-5-one
SMILESCOc1ccc(Cc2nnc(SCc3ccc(F)cc3)[nH]c2=O)cc1
InChIInChI=1S/C18H16FN3O2S/c1-24-15-8-4-12(5-9-15)10-16-17(23)20-18(22-21-16)25-11-13-2-6-14(19)7-3-13/h2-9H,10-11H2,1H3,(H,20,22,23)
InChIKeyZFRFAHRHOVBKDP-UHFFFAOYSA-N
XLogP3.20
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.41
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[(2,6-difluorophenyl)methyl]-5-ethyl-2-[2-(4-methoxyphenyl)ethylsulfanyl]-1H-pyrimidin-6-one
CID 135797342
4-[(2,6-difluorophenyl)methyl]-2-[(4-methoxyphenyl)methylsulfanyl]-5-methyl-1H-pyrimidin-6-one
CID 135465423
4-[(2,6-difluorophenyl)methyl]-2-[(E)-3-(4-methoxyphenyl)allyl]sulfanyl-5-methyl-1H-pyrimidin-6-one
CID 135797266
3-[1,2-bis(4-methoxyphenyl)-2-oxoethyl]sulfanyl-6-methyl-4H-1,2,4-triazin-5-one
CID 135519920
4-[(2,6-difluorophenyl)methyl]-5-ethyl-2-[(4-methoxyphenyl)methylsulfanyl]-1H-pyrimidin-6-one
CID 135797289
4-[(2,6-difluorophenyl)methyl]-2-[2-(4-methoxyphenyl)ethylsulfanyl]-5-methyl-1H-pyrimidin-6-one
CID 135797295
5-ethyl-4-(3-fluorobenzoyl)-2-[(4-methoxyphenyl)methylsulfanyl]-1H-pyrimidin-6-one
CID 136229902
5-benzyl-2-{[2-(2-fluorophenoxy)ethyl]thio}-6-methylpyrimidin-4(3H)-one
CID 135467347
4-[(4-fluorophenyl)methyl]-2-[(4-methoxyphenyl)methylsulfanyl]-5-methyl-1H-pyrimidin-6-one
CID 135465427
6-(3,4-dimethoxybenzyl)-3-(methylsulfanyl)-1,2,4-triazin-5(2H)-one
CID 135435896
6-(4-methoxybenzyl)-3-(methylthio)-1,2,4-triazin-5(4H)-one
CID 135402066
4-(2-fluorobenzoyl)-2-[(4-methoxyphenyl)methylsulfanyl]-5-methyl-1H-pyrimidin-6-one
CID 136229897

Frequently Asked Questions

What is the IUPAC name of 3-[(4-fluorophenyl)methylsulfanyl]-6-[(4-methoxyphenyl)methyl]-4H-1,2,4-triazin-5-one?
The IUPAC name of 3-[(4-fluorophenyl)methylsulfanyl]-6-[(4-methoxyphenyl)methyl]-4H-1,2,4-triazin-5-one (CID 135561376) is 3-[(4-fluorophenyl)methylsulfanyl]-6-[(4-methoxyphenyl)methyl]-4H-1,2,4-triazin-5-one.
What is the SMILES notation for 3-[(4-fluorophenyl)methylsulfanyl]-6-[(4-methoxyphenyl)methyl]-4H-1,2,4-triazin-5-one?
The canonical SMILES for 3-[(4-fluorophenyl)methylsulfanyl]-6-[(4-methoxyphenyl)methyl]-4H-1,2,4-triazin-5-one is COc1ccc(Cc2nnc(SCc3ccc(F)cc3)[nH]c2=O)cc1.
What is the InChIKey of 3-[(4-fluorophenyl)methylsulfanyl]-6-[(4-methoxyphenyl)methyl]-4H-1,2,4-triazin-5-one?
The InChIKey is ZFRFAHRHOVBKDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16FN3O2S/c1-24-15-8-4-12(5-9-15)10-16-17(23)20-18(22-21-16)25-11-13-2-6-14(19)7-3-13/h2-9H,10-11H2,1H3,(H,20,22,23).
What are the key properties of 3-[(4-fluorophenyl)methylsulfanyl]-6-[(4-methoxyphenyl)methyl]-4H-1,2,4-triazin-5-one?
3-[(4-fluorophenyl)methylsulfanyl]-6-[(4-methoxyphenyl)methyl]-4H-1,2,4-triazin-5-one has a molecular weight of 357.41 g/mol, XLogP of 3.20, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-fluorophenyl)methylsulfanyl]-6-[(4-methoxyphenyl)methyl]-4H-1,2,4-triazin-5-one is sourced from PubChem (CID 135561376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).