3-methyl-5-(5-methyl-3-oxo-4,5-dihydro-2H-1,2,4-triazin-6-yl)-1,3-benzothiazol-2-one

C12H12N4O2S — CID 23326483

IUPAC3-methyl-5-(5-methyl-3-oxo-4,5-dihydro-2H-1,2,4-triazin-6-yl)-1,3-benzothiazol-2-one
SMILESCC1NC(=O)NN=C1c1ccc2sc(=O)n(C)c2c1
InChIInChI=1S/C12H12N4O2S/c1-6-10(14-15-11(17)13-6)7-3-4-9-8(5-7)16(2)12(18)19-9/h3-6H,1-2H3,(H2,13,15,17)
InChIKeyQCXVAFCUEWZBLU-UHFFFAOYSA-N
MW276.32 g/mol
LogP1.01
Rot. Bonds1

About 3-methyl-5-(5-methyl-3-oxo-4,5-dihydro-2H-1,2,4-triazin-6-yl)-1,3-benzothiazol-2-one

3-methyl-5-(5-methyl-3-oxo-4,5-dihydro-2H-1,2,4-triazin-6-yl)-1,3-benzothiazol-2-one (PubChem CID 23326483) has the molecular formula C12H12N4O2S and a molecular weight of 276.32 g/mol. Its IUPAC name is 3-methyl-5-(5-methyl-3-oxo-4,5-dihydro-2H-1,2,4-triazin-6-yl)-1,3-benzothiazol-2-one.

Molecular Properties

Compound Name3-methyl-5-(5-methyl-3-oxo-4,5-dihydro-2H-1,2,4-triazin-6-yl)-1,3-benzothiazol-2-one
PubChem CID23326483
Molecular FormulaC12H12N4O2S
Molecular Weight276.32 g/mol
Exact Mass276.07
IUPAC Name3-methyl-5-(5-methyl-3-oxo-4,5-dihydro-2H-1,2,4-triazin-6-yl)-1,3-benzothiazol-2-one
SMILESCC1NC(=O)NN=C1c1ccc2sc(=O)n(C)c2c1
InChIInChI=1S/C12H12N4O2S/c1-6-10(14-15-11(17)13-6)7-3-4-9-8(5-7)16(2)12(18)19-9/h3-6H,1-2H3,(H2,13,15,17)
InChIKeyQCXVAFCUEWZBLU-UHFFFAOYSA-N
XLogP1.01
TPSA75.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.32
LogP ≤ 51.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-(5-methyl-3-oxo-4,5-dihydro-2H-1,2,4-triazin-6-yl)-1,3-benzothiazol-2-one?
The IUPAC name of 3-methyl-5-(5-methyl-3-oxo-4,5-dihydro-2H-1,2,4-triazin-6-yl)-1,3-benzothiazol-2-one (CID 23326483) is 3-methyl-5-(5-methyl-3-oxo-4,5-dihydro-2H-1,2,4-triazin-6-yl)-1,3-benzothiazol-2-one.
What is the SMILES notation for 3-methyl-5-(5-methyl-3-oxo-4,5-dihydro-2H-1,2,4-triazin-6-yl)-1,3-benzothiazol-2-one?
The canonical SMILES for 3-methyl-5-(5-methyl-3-oxo-4,5-dihydro-2H-1,2,4-triazin-6-yl)-1,3-benzothiazol-2-one is CC1NC(=O)NN=C1c1ccc2sc(=O)n(C)c2c1.
What is the InChIKey of 3-methyl-5-(5-methyl-3-oxo-4,5-dihydro-2H-1,2,4-triazin-6-yl)-1,3-benzothiazol-2-one?
The InChIKey is QCXVAFCUEWZBLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4O2S/c1-6-10(14-15-11(17)13-6)7-3-4-9-8(5-7)16(2)12(18)19-9/h3-6H,1-2H3,(H2,13,15,17).
What are the key properties of 3-methyl-5-(5-methyl-3-oxo-4,5-dihydro-2H-1,2,4-triazin-6-yl)-1,3-benzothiazol-2-one?
3-methyl-5-(5-methyl-3-oxo-4,5-dihydro-2H-1,2,4-triazin-6-yl)-1,3-benzothiazol-2-one has a molecular weight of 276.32 g/mol, XLogP of 1.01, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-(5-methyl-3-oxo-4,5-dihydro-2H-1,2,4-triazin-6-yl)-1,3-benzothiazol-2-one is sourced from PubChem (CID 23326483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).