3-benzyl-7-methylsulfanyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one

C12H10N4OS2 — CID 2825642

IUPAC3-benzyl-7-methylsulfanyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one
SMILESCSc1nn2c(=O)c(Cc3ccccc3)nnc2s1
InChIInChI=1S/C12H10N4OS2/c1-18-12-15-16-10(17)9(13-14-11(16)19-12)7-8-5-3-2-4-6-8/h2-6H,7H2,1H3
InChIKeyOREWEFFYEKWXOA-UHFFFAOYSA-N
MW290.37 g/mol
LogP1.86
Rot. Bonds3

About 3-benzyl-7-methylsulfanyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one

3-benzyl-7-methylsulfanyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one (PubChem CID 2825642) has the molecular formula C12H10N4OS2 and a molecular weight of 290.37 g/mol. Its IUPAC name is 3-benzyl-7-methylsulfanyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one.

Molecular Properties

Compound Name3-benzyl-7-methylsulfanyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one
PubChem CID2825642
Molecular FormulaC12H10N4OS2
Molecular Weight290.37 g/mol
Exact Mass290.03
IUPAC Name3-benzyl-7-methylsulfanyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one
SMILESCSc1nn2c(=O)c(Cc3ccccc3)nnc2s1
InChIInChI=1S/C12H10N4OS2/c1-18-12-15-16-10(17)9(13-14-11(16)19-12)7-8-5-3-2-4-6-8/h2-6H,7H2,1H3
InChIKeyOREWEFFYEKWXOA-UHFFFAOYSA-N
XLogP1.86
TPSA60.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.37
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-7-methylsulfanyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one?
The IUPAC name of 3-benzyl-7-methylsulfanyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one (CID 2825642) is 3-benzyl-7-methylsulfanyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one.
What is the SMILES notation for 3-benzyl-7-methylsulfanyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one?
The canonical SMILES for 3-benzyl-7-methylsulfanyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one is CSc1nn2c(=O)c(Cc3ccccc3)nnc2s1.
What is the InChIKey of 3-benzyl-7-methylsulfanyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one?
The InChIKey is OREWEFFYEKWXOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N4OS2/c1-18-12-15-16-10(17)9(13-14-11(16)19-12)7-8-5-3-2-4-6-8/h2-6H,7H2,1H3.
What are the key properties of 3-benzyl-7-methylsulfanyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one?
3-benzyl-7-methylsulfanyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one has a molecular weight of 290.37 g/mol, XLogP of 1.86, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-7-methylsulfanyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one is sourced from PubChem (CID 2825642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).