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

C11H10N4O2S — CID 23326475

IUPAC5-(5-methyl-3-oxo-4,5-dihydro-2H-1,2,4-triazin-6-yl)-3H-1,3-benzothiazol-2-one
SMILESCC1NC(=O)NN=C1c1ccc2sc(=O)[nH]c2c1
InChIInChI=1S/C11H10N4O2S/c1-5-9(14-15-10(16)12-5)6-2-3-8-7(4-6)13-11(17)18-8/h2-5H,1H3,(H,13,17)(H2,12,15,16)
InChIKeyQJNOICDPRWFJRJ-UHFFFAOYSA-N
MW262.29 g/mol
LogP1.00
Rot. Bonds1

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

5-(5-methyl-3-oxo-4,5-dihydro-2H-1,2,4-triazin-6-yl)-3H-1,3-benzothiazol-2-one (PubChem CID 23326475) has the molecular formula C11H10N4O2S and a molecular weight of 262.29 g/mol. Its IUPAC name is 5-(5-methyl-3-oxo-4,5-dihydro-2H-1,2,4-triazin-6-yl)-3H-1,3-benzothiazol-2-one.

Molecular Properties

Compound Name5-(5-methyl-3-oxo-4,5-dihydro-2H-1,2,4-triazin-6-yl)-3H-1,3-benzothiazol-2-one
PubChem CID23326475
Molecular FormulaC11H10N4O2S
Molecular Weight262.29 g/mol
Exact Mass262.05
IUPAC Name5-(5-methyl-3-oxo-4,5-dihydro-2H-1,2,4-triazin-6-yl)-3H-1,3-benzothiazol-2-one
SMILESCC1NC(=O)NN=C1c1ccc2sc(=O)[nH]c2c1
InChIInChI=1S/C11H10N4O2S/c1-5-9(14-15-10(16)12-5)6-2-3-8-7(4-6)13-11(17)18-8/h2-5H,1H3,(H,13,17)(H2,12,15,16)
InChIKeyQJNOICDPRWFJRJ-UHFFFAOYSA-N
XLogP1.00
TPSA86.35 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.29
LogP ≤ 51.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(5-methyl-3-oxo-4,5-dihydro-2H-1,2,4-triazin-6-yl)-3H-1,3-benzothiazol-2-one?
The IUPAC name of 5-(5-methyl-3-oxo-4,5-dihydro-2H-1,2,4-triazin-6-yl)-3H-1,3-benzothiazol-2-one (CID 23326475) is 5-(5-methyl-3-oxo-4,5-dihydro-2H-1,2,4-triazin-6-yl)-3H-1,3-benzothiazol-2-one.
What is the SMILES notation for 5-(5-methyl-3-oxo-4,5-dihydro-2H-1,2,4-triazin-6-yl)-3H-1,3-benzothiazol-2-one?
The canonical SMILES for 5-(5-methyl-3-oxo-4,5-dihydro-2H-1,2,4-triazin-6-yl)-3H-1,3-benzothiazol-2-one is CC1NC(=O)NN=C1c1ccc2sc(=O)[nH]c2c1.
What is the InChIKey of 5-(5-methyl-3-oxo-4,5-dihydro-2H-1,2,4-triazin-6-yl)-3H-1,3-benzothiazol-2-one?
The InChIKey is QJNOICDPRWFJRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N4O2S/c1-5-9(14-15-10(16)12-5)6-2-3-8-7(4-6)13-11(17)18-8/h2-5H,1H3,(H,13,17)(H2,12,15,16).
What are the key properties of 5-(5-methyl-3-oxo-4,5-dihydro-2H-1,2,4-triazin-6-yl)-3H-1,3-benzothiazol-2-one?
5-(5-methyl-3-oxo-4,5-dihydro-2H-1,2,4-triazin-6-yl)-3H-1,3-benzothiazol-2-one has a molecular weight of 262.29 g/mol, XLogP of 1.00, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-methyl-3-oxo-4,5-dihydro-2H-1,2,4-triazin-6-yl)-3H-1,3-benzothiazol-2-one is sourced from PubChem (CID 23326475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).