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

C11H10FN3OS — CID 135402351

IUPAC3-[(4-fluorophenyl)methylsulfanyl]-6-methyl-4H-1,2,4-triazin-5-one
SMILESCc1nnc(SCc2ccc(F)cc2)[nH]c1=O
InChIInChI=1S/C11H10FN3OS/c1-7-10(16)13-11(15-14-7)17-6-8-2-4-9(12)5-3-8/h2-5H,6H2,1H3,(H,13,15,16)
InChIKeyYGRJQKJSKWRBPV-UHFFFAOYSA-N
MW251.29 g/mol
LogP1.90
Rot. Bonds3

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

3-[(4-fluorophenyl)methylsulfanyl]-6-methyl-4H-1,2,4-triazin-5-one (PubChem CID 135402351) has the molecular formula C11H10FN3OS and a molecular weight of 251.29 g/mol. Its IUPAC name is 3-[(4-fluorophenyl)methylsulfanyl]-6-methyl-4H-1,2,4-triazin-5-one.

Molecular Properties

Compound Name3-[(4-fluorophenyl)methylsulfanyl]-6-methyl-4H-1,2,4-triazin-5-one
PubChem CID135402351
Molecular FormulaC11H10FN3OS
Molecular Weight251.29 g/mol
Exact Mass251.05
IUPAC Name3-[(4-fluorophenyl)methylsulfanyl]-6-methyl-4H-1,2,4-triazin-5-one
SMILESCc1nnc(SCc2ccc(F)cc2)[nH]c1=O
InChIInChI=1S/C11H10FN3OS/c1-7-10(16)13-11(15-14-7)17-6-8-2-4-9(12)5-3-8/h2-5H,6H2,1H3,(H,13,15,16)
InChIKeyYGRJQKJSKWRBPV-UHFFFAOYSA-N
XLogP1.90
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.29
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[(4-fluorophenyl)methylsulfanyl]-6-methyl-4H-1,2,4-triazin-5-one?
The IUPAC name of 3-[(4-fluorophenyl)methylsulfanyl]-6-methyl-4H-1,2,4-triazin-5-one (CID 135402351) is 3-[(4-fluorophenyl)methylsulfanyl]-6-methyl-4H-1,2,4-triazin-5-one.
What is the SMILES notation for 3-[(4-fluorophenyl)methylsulfanyl]-6-methyl-4H-1,2,4-triazin-5-one?
The canonical SMILES for 3-[(4-fluorophenyl)methylsulfanyl]-6-methyl-4H-1,2,4-triazin-5-one is Cc1nnc(SCc2ccc(F)cc2)[nH]c1=O.
What is the InChIKey of 3-[(4-fluorophenyl)methylsulfanyl]-6-methyl-4H-1,2,4-triazin-5-one?
The InChIKey is YGRJQKJSKWRBPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10FN3OS/c1-7-10(16)13-11(15-14-7)17-6-8-2-4-9(12)5-3-8/h2-5H,6H2,1H3,(H,13,15,16).
What are the key properties of 3-[(4-fluorophenyl)methylsulfanyl]-6-methyl-4H-1,2,4-triazin-5-one?
3-[(4-fluorophenyl)methylsulfanyl]-6-methyl-4H-1,2,4-triazin-5-one has a molecular weight of 251.29 g/mol, XLogP of 1.90, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-fluorophenyl)methylsulfanyl]-6-methyl-4H-1,2,4-triazin-5-one is sourced from PubChem (CID 135402351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).