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

C13H15N3OS — CID 135459265

IUPAC3-[(3,5-dimethylphenyl)methylsulfanyl]-6-methyl-4H-1,2,4-triazin-5-one
SMILESCc1cc(C)cc(CSc2nnc(C)c(=O)[nH]2)c1
InChIInChI=1S/C13H15N3OS/c1-8-4-9(2)6-11(5-8)7-18-13-14-12(17)10(3)15-16-13/h4-6H,7H2,1-3H3,(H,14,16,17)
InChIKeyGNBWYDFWLVCSEM-UHFFFAOYSA-N
MW261.35 g/mol
LogP2.38
Rot. Bonds3

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

3-[(3,5-dimethylphenyl)methylsulfanyl]-6-methyl-4H-1,2,4-triazin-5-one (PubChem CID 135459265) has the molecular formula C13H15N3OS and a molecular weight of 261.35 g/mol. Its IUPAC name is 3-[(3,5-dimethylphenyl)methylsulfanyl]-6-methyl-4H-1,2,4-triazin-5-one.

Molecular Properties

Compound Name3-[(3,5-dimethylphenyl)methylsulfanyl]-6-methyl-4H-1,2,4-triazin-5-one
PubChem CID135459265
Molecular FormulaC13H15N3OS
Molecular Weight261.35 g/mol
Exact Mass261.09
IUPAC Name3-[(3,5-dimethylphenyl)methylsulfanyl]-6-methyl-4H-1,2,4-triazin-5-one
SMILESCc1cc(C)cc(CSc2nnc(C)c(=O)[nH]2)c1
InChIInChI=1S/C13H15N3OS/c1-8-4-9(2)6-11(5-8)7-18-13-14-12(17)10(3)15-16-13/h4-6H,7H2,1-3H3,(H,14,16,17)
InChIKeyGNBWYDFWLVCSEM-UHFFFAOYSA-N
XLogP2.38
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.35
LogP ≤ 52.38
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-[(3-methylphenyl)methylthio]-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one
CID 7202446
6-methyl-3-((2-methylbenzyl)thio)-1,2,4-triazin-5(4H)-one
CID 135403329
3-[(3-Methylbenzyl)sulfanyl]-1,2,4-triazin-5-ol
CID 135509367
3-(Benzylsulfanyl)-6-methyl-1,2,4-triazin-5-ol
CID 135408457

Frequently Asked Questions

What is the IUPAC name of 3-[(3,5-dimethylphenyl)methylsulfanyl]-6-methyl-4H-1,2,4-triazin-5-one?
The IUPAC name of 3-[(3,5-dimethylphenyl)methylsulfanyl]-6-methyl-4H-1,2,4-triazin-5-one (CID 135459265) is 3-[(3,5-dimethylphenyl)methylsulfanyl]-6-methyl-4H-1,2,4-triazin-5-one.
What is the SMILES notation for 3-[(3,5-dimethylphenyl)methylsulfanyl]-6-methyl-4H-1,2,4-triazin-5-one?
The canonical SMILES for 3-[(3,5-dimethylphenyl)methylsulfanyl]-6-methyl-4H-1,2,4-triazin-5-one is Cc1cc(C)cc(CSc2nnc(C)c(=O)[nH]2)c1.
What is the InChIKey of 3-[(3,5-dimethylphenyl)methylsulfanyl]-6-methyl-4H-1,2,4-triazin-5-one?
The InChIKey is GNBWYDFWLVCSEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3OS/c1-8-4-9(2)6-11(5-8)7-18-13-14-12(17)10(3)15-16-13/h4-6H,7H2,1-3H3,(H,14,16,17).
What are the key properties of 3-[(3,5-dimethylphenyl)methylsulfanyl]-6-methyl-4H-1,2,4-triazin-5-one?
3-[(3,5-dimethylphenyl)methylsulfanyl]-6-methyl-4H-1,2,4-triazin-5-one has a molecular weight of 261.35 g/mol, XLogP of 2.38, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,5-dimethylphenyl)methylsulfanyl]-6-methyl-4H-1,2,4-triazin-5-one is sourced from PubChem (CID 135459265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).