3-benzyl-6H-[1,2,4]triazino[3,4-b][1,3,4]thiadiazine-4,7-dione

C12H10N4O2S — CID 45145179

IUPAC3-benzyl-6H-[1,2,4]triazino[3,4-b][1,3,4]thiadiazine-4,7-dione
SMILESO=C1CSc2nnc(Cc3ccccc3)c(=O)n2N1
InChIInChI=1S/C12H10N4O2S/c17-10-7-19-12-14-13-9(11(18)16(12)15-10)6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,15,17)
InChIKeySJAPGSKJRNZCLX-UHFFFAOYSA-N
MW274.31 g/mol
LogP0.40
Rot. Bonds2

About 3-benzyl-6H-[1,2,4]triazino[3,4-b][1,3,4]thiadiazine-4,7-dione

3-benzyl-6H-[1,2,4]triazino[3,4-b][1,3,4]thiadiazine-4,7-dione (PubChem CID 45145179) has the molecular formula C12H10N4O2S and a molecular weight of 274.31 g/mol. Its IUPAC name is 3-benzyl-6H-[1,2,4]triazino[3,4-b][1,3,4]thiadiazine-4,7-dione.

Molecular Properties

Compound Name3-benzyl-6H-[1,2,4]triazino[3,4-b][1,3,4]thiadiazine-4,7-dione
PubChem CID45145179
Molecular FormulaC12H10N4O2S
Molecular Weight274.31 g/mol
Exact Mass274.05
IUPAC Name3-benzyl-6H-[1,2,4]triazino[3,4-b][1,3,4]thiadiazine-4,7-dione
SMILESO=C1CSc2nnc(Cc3ccccc3)c(=O)n2N1
InChIInChI=1S/C12H10N4O2S/c17-10-7-19-12-14-13-9(11(18)16(12)15-10)6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,15,17)
InChIKeySJAPGSKJRNZCLX-UHFFFAOYSA-N
XLogP0.40
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.31
LogP ≤ 50.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-benzyl-6H-[1,2,4]triazino[3,4-b][1,3,4]thiadiazine-4,7,8-trione
CID 139235643
6-benzyl-3-prop-2-enylthio-4H-1,2,4-triazin-5-one
CID 135656475
3-benzyl-7-hydrazinyl-4H-[1,3,4]thiadiazolo[2,3-c]-[1,2,4]triazin-4-one
CID 102263245
4-Amino-6-benzyl-3-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazin-5-one
CID 7590574
4-Amino-6-[(4-fluorophenyl)methyl]-3-methylsulfanyl-1,2,4-triazin-5-one
CID 96708239
3-(allylsulfanyl)-6-(4-fluorobenzyl)-1,2,4-triazin-5(4H)-one
CID 135510379
2-({3-Benzyl-4-oxo-4H-[1,3,4]thiadiazolo[2,3-C][1,2,4]triazin-7-YL}sulfanyl)acetamide
CID 50744706
6-Benzyl-3-(propylsulfanyl)-1,2,4-triazin-5-ol
CID 135656487
3-ethylthio-6-benzyl-4H-1,2,4-triazin-5-one
CID 135810796
4-Amino-3-benzylsulfanyl-6-phenyl-1,2,4-triazin-5-one
CID 9512472
4-Amino-6-benzyl-3-(methylsulfanyl)-1,2,4-triazin-5(4H)-one
CID 13458079
4-methylamino-3-methylthio-6-phenyl-4H-1,2,4-triazin-5-one
CID 21277244

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-6H-[1,2,4]triazino[3,4-b][1,3,4]thiadiazine-4,7-dione?
The IUPAC name of 3-benzyl-6H-[1,2,4]triazino[3,4-b][1,3,4]thiadiazine-4,7-dione (CID 45145179) is 3-benzyl-6H-[1,2,4]triazino[3,4-b][1,3,4]thiadiazine-4,7-dione.
What is the SMILES notation for 3-benzyl-6H-[1,2,4]triazino[3,4-b][1,3,4]thiadiazine-4,7-dione?
The canonical SMILES for 3-benzyl-6H-[1,2,4]triazino[3,4-b][1,3,4]thiadiazine-4,7-dione is O=C1CSc2nnc(Cc3ccccc3)c(=O)n2N1.
What is the InChIKey of 3-benzyl-6H-[1,2,4]triazino[3,4-b][1,3,4]thiadiazine-4,7-dione?
The InChIKey is SJAPGSKJRNZCLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N4O2S/c17-10-7-19-12-14-13-9(11(18)16(12)15-10)6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,15,17).
What are the key properties of 3-benzyl-6H-[1,2,4]triazino[3,4-b][1,3,4]thiadiazine-4,7-dione?
3-benzyl-6H-[1,2,4]triazino[3,4-b][1,3,4]thiadiazine-4,7-dione has a molecular weight of 274.31 g/mol, XLogP of 0.40, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-6H-[1,2,4]triazino[3,4-b][1,3,4]thiadiazine-4,7-dione is sourced from PubChem (CID 45145179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).