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

C12H10F3N3OS — CID 135831437

IUPAC6-methyl-3-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-4H-1,2,4-triazin-5-one
SMILESCc1nnc(SCc2ccc(C(F)(F)F)cc2)[nH]c1=O
InChIInChI=1S/C12H10F3N3OS/c1-7-10(19)16-11(18-17-7)20-6-8-2-4-9(5-3-8)12(13,14)15/h2-5H,6H2,1H3,(H,16,18,19)
InChIKeyTZBMDIQYOTUZQJ-UHFFFAOYSA-N
MW301.29 g/mol
LogP2.78
Rot. Bonds3

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

6-methyl-3-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-4H-1,2,4-triazin-5-one (PubChem CID 135831437) has the molecular formula C12H10F3N3OS and a molecular weight of 301.29 g/mol. Its IUPAC name is 6-methyl-3-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-4H-1,2,4-triazin-5-one.

Molecular Properties

Compound Name6-methyl-3-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-4H-1,2,4-triazin-5-one
PubChem CID135831437
Molecular FormulaC12H10F3N3OS
Molecular Weight301.29 g/mol
Exact Mass301.05
IUPAC Name6-methyl-3-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-4H-1,2,4-triazin-5-one
SMILESCc1nnc(SCc2ccc(C(F)(F)F)cc2)[nH]c1=O
InChIInChI=1S/C12H10F3N3OS/c1-7-10(19)16-11(18-17-7)20-6-8-2-4-9(5-3-8)12(13,14)15/h2-5H,6H2,1H3,(H,16,18,19)
InChIKeyTZBMDIQYOTUZQJ-UHFFFAOYSA-N
XLogP2.78
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.29
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-3-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-4H-1,2,4-triazin-5-one?
The IUPAC name of 6-methyl-3-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-4H-1,2,4-triazin-5-one (CID 135831437) is 6-methyl-3-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-4H-1,2,4-triazin-5-one.
What is the SMILES notation for 6-methyl-3-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-4H-1,2,4-triazin-5-one?
The canonical SMILES for 6-methyl-3-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-4H-1,2,4-triazin-5-one is Cc1nnc(SCc2ccc(C(F)(F)F)cc2)[nH]c1=O.
What is the InChIKey of 6-methyl-3-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-4H-1,2,4-triazin-5-one?
The InChIKey is TZBMDIQYOTUZQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F3N3OS/c1-7-10(19)16-11(18-17-7)20-6-8-2-4-9(5-3-8)12(13,14)15/h2-5H,6H2,1H3,(H,16,18,19).
What are the key properties of 6-methyl-3-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-4H-1,2,4-triazin-5-one?
6-methyl-3-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-4H-1,2,4-triazin-5-one has a molecular weight of 301.29 g/mol, XLogP of 2.78, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-3-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-4H-1,2,4-triazin-5-one is sourced from PubChem (CID 135831437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).