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

C12H13N3OS — CID 135472819

IUPAC6-methyl-3-[(4-methylphenyl)methylsulfanyl]-4H-1,2,4-triazin-5-one
SMILESCc1ccc(CSc2nnc(C)c(=O)[nH]2)cc1
InChIInChI=1S/C12H13N3OS/c1-8-3-5-10(6-4-8)7-17-12-13-11(16)9(2)14-15-12/h3-6H,7H2,1-2H3,(H,13,15,16)
InChIKeyAOBAWNDUVJYVSV-UHFFFAOYSA-N
MW247.32 g/mol
LogP2.07
Rot. Bonds3

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

6-methyl-3-[(4-methylphenyl)methylsulfanyl]-4H-1,2,4-triazin-5-one (PubChem CID 135472819) has the molecular formula C12H13N3OS and a molecular weight of 247.32 g/mol. Its IUPAC name is 6-methyl-3-[(4-methylphenyl)methylsulfanyl]-4H-1,2,4-triazin-5-one.

Molecular Properties

Compound Name6-methyl-3-[(4-methylphenyl)methylsulfanyl]-4H-1,2,4-triazin-5-one
PubChem CID135472819
Molecular FormulaC12H13N3OS
Molecular Weight247.32 g/mol
Exact Mass247.08
IUPAC Name6-methyl-3-[(4-methylphenyl)methylsulfanyl]-4H-1,2,4-triazin-5-one
SMILESCc1ccc(CSc2nnc(C)c(=O)[nH]2)cc1
InChIInChI=1S/C12H13N3OS/c1-8-3-5-10(6-4-8)7-17-12-13-11(16)9(2)14-15-12/h3-6H,7H2,1-2H3,(H,13,15,16)
InChIKeyAOBAWNDUVJYVSV-UHFFFAOYSA-N
XLogP2.07
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.32
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2,2,2-trifluoro-N-[5-(4-methylphenyl)-6H-1,3,4-thiadiazin-2-yl]acetamide
CID 935194
4-Amino-6-methyl-3-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazin-5-one
CID 7196687
4-Amino-3-[(2,5-dimethylphenyl)methylsulfanyl]-6-methyl-1,2,4-triazin-5-one
CID 7196695
4-Amino-3-benzylsulfanyl-6-methyl-1,2,4-triazin-5-one
CID 7196680
6-Methyl-3-phenethylsulfanyl-2H-[1,2,4]triazin-5-one
CID 135399067
4-amino-3-(cinnamylthio)-6-methyl-1,2,4-triazin-5(4H)-one
CID 7196621
4-Amino-6-methyl-3-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazin-5-one
CID 7196691
4-Amino-6-methyl-3-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazin-5-one
CID 7196696
3-Methyl-7-[(4-methylphenyl)methylsulfanyl]-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one
CID 7197243
6-methyl-3-((2-methylbenzyl)thio)-1,2,4-triazin-5(4H)-one
CID 135403329
3-[(2-phenylethyl)thio]-1,2,4-triazin-5(4H)-one
CID 135485459
3-[(3-Methylbenzyl)sulfanyl]-1,2,4-triazin-5-ol
CID 135509367

Frequently Asked Questions

What is the IUPAC name of 6-methyl-3-[(4-methylphenyl)methylsulfanyl]-4H-1,2,4-triazin-5-one?
The IUPAC name of 6-methyl-3-[(4-methylphenyl)methylsulfanyl]-4H-1,2,4-triazin-5-one (CID 135472819) is 6-methyl-3-[(4-methylphenyl)methylsulfanyl]-4H-1,2,4-triazin-5-one.
What is the SMILES notation for 6-methyl-3-[(4-methylphenyl)methylsulfanyl]-4H-1,2,4-triazin-5-one?
The canonical SMILES for 6-methyl-3-[(4-methylphenyl)methylsulfanyl]-4H-1,2,4-triazin-5-one is Cc1ccc(CSc2nnc(C)c(=O)[nH]2)cc1.
What is the InChIKey of 6-methyl-3-[(4-methylphenyl)methylsulfanyl]-4H-1,2,4-triazin-5-one?
The InChIKey is AOBAWNDUVJYVSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3OS/c1-8-3-5-10(6-4-8)7-17-12-13-11(16)9(2)14-15-12/h3-6H,7H2,1-2H3,(H,13,15,16).
What are the key properties of 6-methyl-3-[(4-methylphenyl)methylsulfanyl]-4H-1,2,4-triazin-5-one?
6-methyl-3-[(4-methylphenyl)methylsulfanyl]-4H-1,2,4-triazin-5-one has a molecular weight of 247.32 g/mol, XLogP of 2.07, 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-methylphenyl)methylsulfanyl]-4H-1,2,4-triazin-5-one is sourced from PubChem (CID 135472819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).