3-methyl-7-[(2-methylphenyl)methylsulfanyl]-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one

C13H12N4OS2 — CID 7197239

IUPAC3-methyl-7-[(2-methylphenyl)methylsulfanyl]-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one
SMILESCc1ccccc1CSc1nn2c(=O)c(C)nnc2s1
InChIInChI=1S/C13H12N4OS2/c1-8-5-3-4-6-10(8)7-19-13-16-17-11(18)9(2)14-15-12(17)20-13/h3-6H,7H2,1-2H3
InChIKeyYMVFWJJAQMNNLX-UHFFFAOYSA-N
MW304.40 g/mol
LogP2.46
Rot. Bonds3

About 3-methyl-7-[(2-methylphenyl)methylsulfanyl]-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one

3-methyl-7-[(2-methylphenyl)methylsulfanyl]-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one (PubChem CID 7197239) has the molecular formula C13H12N4OS2 and a molecular weight of 304.40 g/mol. Its IUPAC name is 3-methyl-7-[(2-methylphenyl)methylsulfanyl]-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one.

Molecular Properties

Compound Name3-methyl-7-[(2-methylphenyl)methylsulfanyl]-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one
PubChem CID7197239
Molecular FormulaC13H12N4OS2
Molecular Weight304.40 g/mol
Exact Mass304.05
IUPAC Name3-methyl-7-[(2-methylphenyl)methylsulfanyl]-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one
SMILESCc1ccccc1CSc1nn2c(=O)c(C)nnc2s1
InChIInChI=1S/C13H12N4OS2/c1-8-5-3-4-6-10(8)7-19-13-16-17-11(18)9(2)14-15-12(17)20-13/h3-6H,7H2,1-2H3
InChIKeyYMVFWJJAQMNNLX-UHFFFAOYSA-N
XLogP2.46
TPSA60.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.40
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 3-methyl-7-[(2-methylphenyl)methylsulfanyl]-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one with MolForge

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Related Compounds

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
7-[(2-Chlorophenyl)methylsulfanyl]-3-methyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one
CID 7197242
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
7-[(4-Chlorophenyl)methylthio]-3-methyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one
CID 7197240
3-Methyl-7-[(4-methylphenyl)methylsulfanyl]-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one
CID 7197243
7-[(3-Chlorophenyl)methylthio]-3-methyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one
CID 7197245
3-Methyl-7-[(3-methylphenyl)methylthio]-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one
CID 7202446

Frequently Asked Questions

What is the IUPAC name of 3-methyl-7-[(2-methylphenyl)methylsulfanyl]-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one?
The IUPAC name of 3-methyl-7-[(2-methylphenyl)methylsulfanyl]-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one (CID 7197239) is 3-methyl-7-[(2-methylphenyl)methylsulfanyl]-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one.
What is the SMILES notation for 3-methyl-7-[(2-methylphenyl)methylsulfanyl]-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one?
The canonical SMILES for 3-methyl-7-[(2-methylphenyl)methylsulfanyl]-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one is Cc1ccccc1CSc1nn2c(=O)c(C)nnc2s1.
What is the InChIKey of 3-methyl-7-[(2-methylphenyl)methylsulfanyl]-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one?
The InChIKey is YMVFWJJAQMNNLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4OS2/c1-8-5-3-4-6-10(8)7-19-13-16-17-11(18)9(2)14-15-12(17)20-13/h3-6H,7H2,1-2H3.
What are the key properties of 3-methyl-7-[(2-methylphenyl)methylsulfanyl]-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one?
3-methyl-7-[(2-methylphenyl)methylsulfanyl]-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one has a molecular weight of 304.40 g/mol, XLogP of 2.46, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-7-[(2-methylphenyl)methylsulfanyl]-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one is sourced from PubChem (CID 7197239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).