2-methyl-[1,2,4]triazino[3,4-b][1,3]benzothiazole-3,4-dione

C10H7N3O2S — CID 2816635

IUPAC2-methyl-[1,2,4]triazino[3,4-b][1,3]benzothiazole-3,4-dione
SMILESCn1nc2sc3ccccc3n2c(=O)c1=O
InChIInChI=1S/C10H7N3O2S/c1-12-8(14)9(15)13-6-4-2-3-5-7(6)16-10(13)11-12/h2-5H,1H3
InChIKeyWLJWUSAHTZLQIW-UHFFFAOYSA-N
MW233.25 g/mol
LogP0.61
Rot. Bonds

About 2-methyl-[1,2,4]triazino[3,4-b][1,3]benzothiazole-3,4-dione

2-methyl-[1,2,4]triazino[3,4-b][1,3]benzothiazole-3,4-dione (PubChem CID 2816635) has the molecular formula C10H7N3O2S and a molecular weight of 233.25 g/mol. Its IUPAC name is 2-methyl-[1,2,4]triazino[3,4-b][1,3]benzothiazole-3,4-dione.

Molecular Properties

Compound Name2-methyl-[1,2,4]triazino[3,4-b][1,3]benzothiazole-3,4-dione
PubChem CID2816635
Molecular FormulaC10H7N3O2S
Molecular Weight233.25 g/mol
Exact Mass233.03
IUPAC Name2-methyl-[1,2,4]triazino[3,4-b][1,3]benzothiazole-3,4-dione
SMILESCn1nc2sc3ccccc3n2c(=O)c1=O
InChIInChI=1S/C10H7N3O2S/c1-12-8(14)9(15)13-6-4-2-3-5-7(6)16-10(13)11-12/h2-5H,1H3
InChIKeyWLJWUSAHTZLQIW-UHFFFAOYSA-N
XLogP0.61
TPSA56.37 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.25
LogP ≤ 50.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 2-methyl-[1,2,4]triazino[3,4-b][1,3]benzothiazole-3,4-dione?
The IUPAC name of 2-methyl-[1,2,4]triazino[3,4-b][1,3]benzothiazole-3,4-dione (CID 2816635) is 2-methyl-[1,2,4]triazino[3,4-b][1,3]benzothiazole-3,4-dione.
What is the SMILES notation for 2-methyl-[1,2,4]triazino[3,4-b][1,3]benzothiazole-3,4-dione?
The canonical SMILES for 2-methyl-[1,2,4]triazino[3,4-b][1,3]benzothiazole-3,4-dione is Cn1nc2sc3ccccc3n2c(=O)c1=O.
What is the InChIKey of 2-methyl-[1,2,4]triazino[3,4-b][1,3]benzothiazole-3,4-dione?
The InChIKey is WLJWUSAHTZLQIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7N3O2S/c1-12-8(14)9(15)13-6-4-2-3-5-7(6)16-10(13)11-12/h2-5H,1H3.
What are the key properties of 2-methyl-[1,2,4]triazino[3,4-b][1,3]benzothiazole-3,4-dione?
2-methyl-[1,2,4]triazino[3,4-b][1,3]benzothiazole-3,4-dione has a molecular weight of 233.25 g/mol, XLogP of 0.61, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-[1,2,4]triazino[3,4-b][1,3]benzothiazole-3,4-dione is sourced from PubChem (CID 2816635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).