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

C11H8F3N3O2S — CID 136863359

IUPAC3-methylsulfanyl-6-[4-(trifluoromethoxy)phenyl]-4H-1,2,4-triazin-5-one
SMILESCSc1nnc(-c2ccc(OC(F)(F)F)cc2)c(=O)[nH]1
InChIInChI=1S/C11H8F3N3O2S/c1-20-10-15-9(18)8(16-17-10)6-2-4-7(5-3-6)19-11(12,13)14/h2-5H,1H3,(H,15,17,18)
InChIKeyYCGUODPXCJIVST-UHFFFAOYSA-N
MW303.27 g/mol
LogP2.45
Rot. Bonds3

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

3-methylsulfanyl-6-[4-(trifluoromethoxy)phenyl]-4H-1,2,4-triazin-5-one (PubChem CID 136863359) has the molecular formula C11H8F3N3O2S and a molecular weight of 303.27 g/mol. Its IUPAC name is 3-methylsulfanyl-6-[4-(trifluoromethoxy)phenyl]-4H-1,2,4-triazin-5-one.

Molecular Properties

Compound Name3-methylsulfanyl-6-[4-(trifluoromethoxy)phenyl]-4H-1,2,4-triazin-5-one
PubChem CID136863359
Molecular FormulaC11H8F3N3O2S
Molecular Weight303.27 g/mol
Exact Mass303.03
IUPAC Name3-methylsulfanyl-6-[4-(trifluoromethoxy)phenyl]-4H-1,2,4-triazin-5-one
SMILESCSc1nnc(-c2ccc(OC(F)(F)F)cc2)c(=O)[nH]1
InChIInChI=1S/C11H8F3N3O2S/c1-20-10-15-9(18)8(16-17-10)6-2-4-7(5-3-6)19-11(12,13)14/h2-5H,1H3,(H,15,17,18)
InChIKeyYCGUODPXCJIVST-UHFFFAOYSA-N
XLogP2.45
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.27
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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
5-(4-Fluorobenzyl)-1,3-thiazolidine-2,4-dione 2-{[1-(4-methoxyphenyl)ethylidene]hydrazone}
CID 135473250
3-(methylamino)-6-[4-(trifluoromethoxy)phenyl]-4H-1,2,4-triazin-5-one
CID 136863358
(2E)-5-(4-fluorobenzyl)-2-{(2E)-[1-(4-methoxyphenyl)ethylidene]hydrazinylidene}-1,3-thiazolidin-4-one
CID 135645363
5-[(4-fluorophenyl)methyl]-2-[(E)-1-(4-methoxyphenyl)ethylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 137186436
3-{4-[(Trifluoromethyl)oxy]phenyl}-1,4-diazaspiro[4.5]dec-3-en-2-one
CID 57608587
Ethane;3-[4-(trifluoromethoxy)phenyl]-1,4-diazaspiro[4.5]dec-3-en-2-one
CID 143538706
6-[2-Methoxy-4-(trifluoromethyl)phenyl]-4-methyl-3-methylsulfanyl-1,2,4-triazin-5-one
CID 176031820
2-[4-(difluoromethoxy)phenyl]-N-(4,5-dihydro-1,3-thiazol-2-yl)acetamide
CID 47113405
N-(4,5-dihydro-1,3-thiazol-2-yl)-2-[4-(trifluoromethoxy)phenyl]acetamide
CID 47231378
3-(3-fluoro-4-methoxyphenyl)-5,6-dimethyl-1H-pyrazin-2-one
CID 106517339

Frequently Asked Questions

What is the IUPAC name of 3-methylsulfanyl-6-[4-(trifluoromethoxy)phenyl]-4H-1,2,4-triazin-5-one?
The IUPAC name of 3-methylsulfanyl-6-[4-(trifluoromethoxy)phenyl]-4H-1,2,4-triazin-5-one (CID 136863359) is 3-methylsulfanyl-6-[4-(trifluoromethoxy)phenyl]-4H-1,2,4-triazin-5-one.
What is the SMILES notation for 3-methylsulfanyl-6-[4-(trifluoromethoxy)phenyl]-4H-1,2,4-triazin-5-one?
The canonical SMILES for 3-methylsulfanyl-6-[4-(trifluoromethoxy)phenyl]-4H-1,2,4-triazin-5-one is CSc1nnc(-c2ccc(OC(F)(F)F)cc2)c(=O)[nH]1.
What is the InChIKey of 3-methylsulfanyl-6-[4-(trifluoromethoxy)phenyl]-4H-1,2,4-triazin-5-one?
The InChIKey is YCGUODPXCJIVST-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8F3N3O2S/c1-20-10-15-9(18)8(16-17-10)6-2-4-7(5-3-6)19-11(12,13)14/h2-5H,1H3,(H,15,17,18).
What are the key properties of 3-methylsulfanyl-6-[4-(trifluoromethoxy)phenyl]-4H-1,2,4-triazin-5-one?
3-methylsulfanyl-6-[4-(trifluoromethoxy)phenyl]-4H-1,2,4-triazin-5-one has a molecular weight of 303.27 g/mol, XLogP of 2.45, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylsulfanyl-6-[4-(trifluoromethoxy)phenyl]-4H-1,2,4-triazin-5-one is sourced from PubChem (CID 136863359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).