3-benzyl-6H-[1,2,4]triazino[3,4-b][1,3,4]thiadiazine-4,7,8-trione

C12H8N4O3S — CID 139235643

IUPAC3-benzyl-6H-[1,2,4]triazino[3,4-b][1,3,4]thiadiazine-4,7,8-trione
SMILESO=c1[nH]n2c(=O)c(Cc3ccccc3)nnc2sc1=O
InChIInChI=1S/C12H8N4O3S/c17-9-11(19)20-12-14-13-8(10(18)16(12)15-9)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,15,17)
InChIKeyYZCXIQGPTIRQOU-UHFFFAOYSA-N
MW288.29 g/mol
LogP-0.21
Rot. Bonds2

About 3-benzyl-6H-[1,2,4]triazino[3,4-b][1,3,4]thiadiazine-4,7,8-trione

3-benzyl-6H-[1,2,4]triazino[3,4-b][1,3,4]thiadiazine-4,7,8-trione (PubChem CID 139235643) has the molecular formula C12H8N4O3S and a molecular weight of 288.29 g/mol. Its IUPAC name is 3-benzyl-6H-[1,2,4]triazino[3,4-b][1,3,4]thiadiazine-4,7,8-trione.

Molecular Properties

Compound Name3-benzyl-6H-[1,2,4]triazino[3,4-b][1,3,4]thiadiazine-4,7,8-trione
PubChem CID139235643
Molecular FormulaC12H8N4O3S
Molecular Weight288.29 g/mol
Exact Mass288.03
IUPAC Name3-benzyl-6H-[1,2,4]triazino[3,4-b][1,3,4]thiadiazine-4,7,8-trione
SMILESO=c1[nH]n2c(=O)c(Cc3ccccc3)nnc2sc1=O
InChIInChI=1S/C12H8N4O3S/c17-9-11(19)20-12-14-13-8(10(18)16(12)15-9)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,15,17)
InChIKeyYZCXIQGPTIRQOU-UHFFFAOYSA-N
XLogP-0.21
TPSA97.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.29
LogP ≤ 5-0.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-6H-[1,2,4]triazino[3,4-b][1,3,4]thiadiazine-4,7,8-trione?
The IUPAC name of 3-benzyl-6H-[1,2,4]triazino[3,4-b][1,3,4]thiadiazine-4,7,8-trione (CID 139235643) is 3-benzyl-6H-[1,2,4]triazino[3,4-b][1,3,4]thiadiazine-4,7,8-trione.
What is the SMILES notation for 3-benzyl-6H-[1,2,4]triazino[3,4-b][1,3,4]thiadiazine-4,7,8-trione?
The canonical SMILES for 3-benzyl-6H-[1,2,4]triazino[3,4-b][1,3,4]thiadiazine-4,7,8-trione is O=c1[nH]n2c(=O)c(Cc3ccccc3)nnc2sc1=O.
What is the InChIKey of 3-benzyl-6H-[1,2,4]triazino[3,4-b][1,3,4]thiadiazine-4,7,8-trione?
The InChIKey is YZCXIQGPTIRQOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8N4O3S/c17-9-11(19)20-12-14-13-8(10(18)16(12)15-9)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,15,17).
What are the key properties of 3-benzyl-6H-[1,2,4]triazino[3,4-b][1,3,4]thiadiazine-4,7,8-trione?
3-benzyl-6H-[1,2,4]triazino[3,4-b][1,3,4]thiadiazine-4,7,8-trione has a molecular weight of 288.29 g/mol, XLogP of -0.21, 2 rotatable bonds, 1 hydrogen bond donors, and 7 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-4,7,8-trione is sourced from PubChem (CID 139235643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).