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

C13H12N4OS2 — CID 7197243

IUPAC3-methyl-7-[(4-methylphenyl)methylsulfanyl]-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one
SMILESCc1ccc(CSc2nn3c(=O)c(C)nnc3s2)cc1
InChIInChI=1S/C13H12N4OS2/c1-8-3-5-10(6-4-8)7-19-13-16-17-11(18)9(2)14-15-12(17)20-13/h3-6H,7H2,1-2H3
InChIKeyODUDHECQJMUBAK-UHFFFAOYSA-N
MW304.40 g/mol
LogP2.46
Rot. Bonds3

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

3-methyl-7-[(4-methylphenyl)methylsulfanyl]-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one (PubChem CID 7197243) has the molecular formula C13H12N4OS2 and a molecular weight of 304.40 g/mol. Its IUPAC name is 3-methyl-7-[(4-methylphenyl)methylsulfanyl]-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one.

Molecular Properties

Compound Name3-methyl-7-[(4-methylphenyl)methylsulfanyl]-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one
PubChem CID7197243
Molecular FormulaC13H12N4OS2
Molecular Weight304.40 g/mol
Exact Mass304.05
IUPAC Name3-methyl-7-[(4-methylphenyl)methylsulfanyl]-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one
SMILESCc1ccc(CSc2nn3c(=O)c(C)nnc3s2)cc1
InChIInChI=1S/C13H12N4OS2/c1-8-3-5-10(6-4-8)7-19-13-16-17-11(18)9(2)14-15-12(17)20-13/h3-6H,7H2,1-2H3
InChIKeyODUDHECQJMUBAK-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

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-7-[(4-methylphenyl)methylsulfanyl]-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one?
The IUPAC name of 3-methyl-7-[(4-methylphenyl)methylsulfanyl]-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one (CID 7197243) is 3-methyl-7-[(4-methylphenyl)methylsulfanyl]-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one.
What is the SMILES notation for 3-methyl-7-[(4-methylphenyl)methylsulfanyl]-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one?
The canonical SMILES for 3-methyl-7-[(4-methylphenyl)methylsulfanyl]-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one is Cc1ccc(CSc2nn3c(=O)c(C)nnc3s2)cc1.
What is the InChIKey of 3-methyl-7-[(4-methylphenyl)methylsulfanyl]-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one?
The InChIKey is ODUDHECQJMUBAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4OS2/c1-8-3-5-10(6-4-8)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-[(4-methylphenyl)methylsulfanyl]-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one?
3-methyl-7-[(4-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-[(4-methylphenyl)methylsulfanyl]-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one is sourced from PubChem (CID 7197243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).