3-methylsulfanyl-2-[(3,4,5-trifluorophenyl)methyl]-1,2,4-triazin-5-one

C11H8F3N3OS — CID 134290846

IUPAC3-methylsulfanyl-2-[(3,4,5-trifluorophenyl)methyl]-1,2,4-triazin-5-one
SMILESCSc1nc(=O)cnn1Cc1cc(F)c(F)c(F)c1
InChIInChI=1S/C11H8F3N3OS/c1-19-11-16-9(18)4-15-17(11)5-6-2-7(12)10(14)8(13)3-6/h2-4H,5H2,1H3
InChIKeyWWRSETSEOSASOO-UHFFFAOYSA-N
MW287.27 g/mol
LogP1.83
Rot. Bonds3

About 3-methylsulfanyl-2-[(3,4,5-trifluorophenyl)methyl]-1,2,4-triazin-5-one

3-methylsulfanyl-2-[(3,4,5-trifluorophenyl)methyl]-1,2,4-triazin-5-one (PubChem CID 134290846) has the molecular formula C11H8F3N3OS and a molecular weight of 287.27 g/mol. Its IUPAC name is 3-methylsulfanyl-2-[(3,4,5-trifluorophenyl)methyl]-1,2,4-triazin-5-one.

Molecular Properties

Compound Name3-methylsulfanyl-2-[(3,4,5-trifluorophenyl)methyl]-1,2,4-triazin-5-one
PubChem CID134290846
Molecular FormulaC11H8F3N3OS
Molecular Weight287.27 g/mol
Exact Mass287.03
IUPAC Name3-methylsulfanyl-2-[(3,4,5-trifluorophenyl)methyl]-1,2,4-triazin-5-one
SMILESCSc1nc(=O)cnn1Cc1cc(F)c(F)c(F)c1
InChIInChI=1S/C11H8F3N3OS/c1-19-11-16-9(18)4-15-17(11)5-6-2-7(12)10(14)8(13)3-6/h2-4H,5H2,1H3
InChIKeyWWRSETSEOSASOO-UHFFFAOYSA-N
XLogP1.83
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.27
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methylsulfanyl-2-[(3,4,5-trifluorophenyl)methyl]-1,2,4-triazin-5-one?
The IUPAC name of 3-methylsulfanyl-2-[(3,4,5-trifluorophenyl)methyl]-1,2,4-triazin-5-one (CID 134290846) is 3-methylsulfanyl-2-[(3,4,5-trifluorophenyl)methyl]-1,2,4-triazin-5-one.
What is the SMILES notation for 3-methylsulfanyl-2-[(3,4,5-trifluorophenyl)methyl]-1,2,4-triazin-5-one?
The canonical SMILES for 3-methylsulfanyl-2-[(3,4,5-trifluorophenyl)methyl]-1,2,4-triazin-5-one is CSc1nc(=O)cnn1Cc1cc(F)c(F)c(F)c1.
What is the InChIKey of 3-methylsulfanyl-2-[(3,4,5-trifluorophenyl)methyl]-1,2,4-triazin-5-one?
The InChIKey is WWRSETSEOSASOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8F3N3OS/c1-19-11-16-9(18)4-15-17(11)5-6-2-7(12)10(14)8(13)3-6/h2-4H,5H2,1H3.
What are the key properties of 3-methylsulfanyl-2-[(3,4,5-trifluorophenyl)methyl]-1,2,4-triazin-5-one?
3-methylsulfanyl-2-[(3,4,5-trifluorophenyl)methyl]-1,2,4-triazin-5-one has a molecular weight of 287.27 g/mol, XLogP of 1.83, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylsulfanyl-2-[(3,4,5-trifluorophenyl)methyl]-1,2,4-triazin-5-one is sourced from PubChem (CID 134290846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).