2-methyl-6-(4-methylphenyl)-3-methylsulfanyl-1,2,4-triazin-5-one

C12H13N3OS — CID 12831832

IUPAC2-methyl-6-(4-methylphenyl)-3-methylsulfanyl-1,2,4-triazin-5-one
SMILESCSc1nc(=O)c(-c2ccc(C)cc2)nn1C
InChIInChI=1S/C12H13N3OS/c1-8-4-6-9(7-5-8)10-11(16)13-12(17-3)15(2)14-10/h4-7H,1-3H3
InChIKeyVDACJTODEFMVMI-UHFFFAOYSA-N
MW247.32 g/mol
LogP1.87
Rot. Bonds2

About 2-methyl-6-(4-methylphenyl)-3-methylsulfanyl-1,2,4-triazin-5-one

2-methyl-6-(4-methylphenyl)-3-methylsulfanyl-1,2,4-triazin-5-one (PubChem CID 12831832) has the molecular formula C12H13N3OS and a molecular weight of 247.32 g/mol. Its IUPAC name is 2-methyl-6-(4-methylphenyl)-3-methylsulfanyl-1,2,4-triazin-5-one.

Molecular Properties

Compound Name2-methyl-6-(4-methylphenyl)-3-methylsulfanyl-1,2,4-triazin-5-one
PubChem CID12831832
Molecular FormulaC12H13N3OS
Molecular Weight247.32 g/mol
Exact Mass247.08
IUPAC Name2-methyl-6-(4-methylphenyl)-3-methylsulfanyl-1,2,4-triazin-5-one
SMILESCSc1nc(=O)c(-c2ccc(C)cc2)nn1C
InChIInChI=1S/C12H13N3OS/c1-8-4-6-9(7-5-8)10-11(16)13-12(17-3)15(2)14-10/h4-7H,1-3H3
InChIKeyVDACJTODEFMVMI-UHFFFAOYSA-N
XLogP1.87
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.32
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-methyl-6-phenyl-7H-[1,3]thiazolo[3,2-b][1,2,4]triazin-7-one
CID 976285
3-(Methylsulfanyl)-6-phenyl-1,2,4-triazin-5(2H)-one
CID 135450607
6-Phenyl-2,3-dihydro-[1,3]thiazolo[3,2-b][1,2,4]triazin-7-one
CID 13169728
4-Methyl-3-(methylsulfanyl)-6-phenyl-1,2,4-triazin-5(4H)-one
CID 560485
2-Amino-3-methylthio-6-(p-fluorophenyl)-5-oxo-2,5-dihydro-1,2,4-triazine
CID 15586997
2-Methyl-3-methoxy-6-phenyl-5-oxo-2,5-dihydro-1,2,4-triazine
CID 544892
2-Methyl-3-methylthio-6-phenyl-5-oxo-2,5-dihydro-1,2,4-triazine
CID 560500
3-Amino-2-methyl-6-phenyl-1,2,4-triazin-5-one
CID 14173635
2-Methyl-3-methylthio-6-(m-chlorophenyl)-5-oxo-2,5-dihydro-1,2,4-triazine
CID 12831830
2-Methyl-3-methylthio-6-(m-methylphenyl)-5-oxo-2,5-dihydro-1,2,4-triazine
CID 12831831
methyl N-cyano-N'-[4-[3-(4-methylphenyl)-6-oxo-4,5-dihydropyridazin-1-yl]butyl]carbamimidothioate
CID 12850852
methyl N-cyano-N'-[5-[3-(4-methylphenyl)-6-oxo-4,5-dihydropyridazin-1-yl]pentyl]carbamimidothioate
CID 12850853

Frequently Asked Questions

What is the IUPAC name of 2-methyl-6-(4-methylphenyl)-3-methylsulfanyl-1,2,4-triazin-5-one?
The IUPAC name of 2-methyl-6-(4-methylphenyl)-3-methylsulfanyl-1,2,4-triazin-5-one (CID 12831832) is 2-methyl-6-(4-methylphenyl)-3-methylsulfanyl-1,2,4-triazin-5-one.
What is the SMILES notation for 2-methyl-6-(4-methylphenyl)-3-methylsulfanyl-1,2,4-triazin-5-one?
The canonical SMILES for 2-methyl-6-(4-methylphenyl)-3-methylsulfanyl-1,2,4-triazin-5-one is CSc1nc(=O)c(-c2ccc(C)cc2)nn1C.
What is the InChIKey of 2-methyl-6-(4-methylphenyl)-3-methylsulfanyl-1,2,4-triazin-5-one?
The InChIKey is VDACJTODEFMVMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3OS/c1-8-4-6-9(7-5-8)10-11(16)13-12(17-3)15(2)14-10/h4-7H,1-3H3.
What are the key properties of 2-methyl-6-(4-methylphenyl)-3-methylsulfanyl-1,2,4-triazin-5-one?
2-methyl-6-(4-methylphenyl)-3-methylsulfanyl-1,2,4-triazin-5-one has a molecular weight of 247.32 g/mol, XLogP of 1.87, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-6-(4-methylphenyl)-3-methylsulfanyl-1,2,4-triazin-5-one is sourced from PubChem (CID 12831832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).