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

C11H8N4OS2 — CID 45106417

IUPAC7-methylsulfanyl-3-phenyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one
SMILESCSc1nn2c(=O)c(-c3ccccc3)nnc2s1
InChIInChI=1S/C11H8N4OS2/c1-17-11-14-15-9(16)8(12-13-10(15)18-11)7-5-3-2-4-6-7/h2-6H,1H3
InChIKeyBAQSTHYZHJTXBK-UHFFFAOYSA-N
MW276.35 g/mol
LogP1.93
Rot. Bonds2

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

7-methylsulfanyl-3-phenyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one (PubChem CID 45106417) has the molecular formula C11H8N4OS2 and a molecular weight of 276.35 g/mol. Its IUPAC name is 7-methylsulfanyl-3-phenyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one.

Molecular Properties

Compound Name7-methylsulfanyl-3-phenyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one
PubChem CID45106417
Molecular FormulaC11H8N4OS2
Molecular Weight276.35 g/mol
Exact Mass276.01
IUPAC Name7-methylsulfanyl-3-phenyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one
SMILESCSc1nn2c(=O)c(-c3ccccc3)nnc2s1
InChIInChI=1S/C11H8N4OS2/c1-17-11-14-15-9(16)8(12-13-10(15)18-11)7-5-3-2-4-6-7/h2-6H,1H3
InChIKeyBAQSTHYZHJTXBK-UHFFFAOYSA-N
XLogP1.93
TPSA60.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.35
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

3-methyl-6-phenyl-7H-[1,3]thiazolo[3,2-b][1,2,4]triazin-7-one
CID 976285
3-(Methylsulfanyl)-6-phenyl-1,2,4-triazin-5(2H)-one
CID 135450607
3-benzyl-7-(methylthio)-4H-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one
CID 2825642
4-Methyl-3-(methylsulfanyl)-6-phenyl-1,2,4-triazin-5(4H)-one
CID 560485
7-(3-fluorophenyl)-3-phenyl-4H-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one
CID 8035455
7-(3-fluorophenyl)-3-(4-methylphenyl)-4H-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one
CID 25239889
Bay-79758
CID 12295785
4-Amino-6-(2-fluorophenyl)-3-methylsulfanyl-1,2,4-triazin-5-one
CID 13458086
4-Amino-3-methylsulfanyl-6-[3-(trifluoromethyl)phenyl]-1,2,4-triazin-5-one
CID 13458087
6-(4-Fluorophenyl)-3-methylsulfanyl-4-piperidin-1-yl-1,2,4-triazin-5-one
CID 53991380
6-(4-Fluorophenyl)-3-(methylthio)-1,2,4-triazin-5(4H)-one
CID 135604596
2-Methyl-3-methylthio-6-phenyl-5-oxo-2,5-dihydro-1,2,4-triazine
CID 560500

Frequently Asked Questions

What is the IUPAC name of 7-methylsulfanyl-3-phenyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one?
The IUPAC name of 7-methylsulfanyl-3-phenyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one (CID 45106417) is 7-methylsulfanyl-3-phenyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one.
What is the SMILES notation for 7-methylsulfanyl-3-phenyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one?
The canonical SMILES for 7-methylsulfanyl-3-phenyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one is CSc1nn2c(=O)c(-c3ccccc3)nnc2s1.
What is the InChIKey of 7-methylsulfanyl-3-phenyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one?
The InChIKey is BAQSTHYZHJTXBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8N4OS2/c1-17-11-14-15-9(16)8(12-13-10(15)18-11)7-5-3-2-4-6-7/h2-6H,1H3.
What are the key properties of 7-methylsulfanyl-3-phenyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one?
7-methylsulfanyl-3-phenyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one has a molecular weight of 276.35 g/mol, XLogP of 1.93, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methylsulfanyl-3-phenyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one is sourced from PubChem (CID 45106417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).