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

C14H16N4O2S — CID 23326472

IUPAC5-(5-methyl-3-oxo-4,5-dihydro-2H-1,2,4-triazin-6-yl)-3-propan-2-yl-1,3-benzothiazol-2-one
SMILESCC1NC(=O)NN=C1c1ccc2sc(=O)n(C(C)C)c2c1
InChIInChI=1S/C14H16N4O2S/c1-7(2)18-10-6-9(4-5-11(10)21-14(18)20)12-8(3)15-13(19)17-16-12/h4-8H,1-3H3,(H2,15,17,19)
InChIKeyXCHRDWBCNYSLEN-UHFFFAOYSA-N
MW304.38 g/mol
LogP2.05
Rot. Bonds2

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

5-(5-methyl-3-oxo-4,5-dihydro-2H-1,2,4-triazin-6-yl)-3-propan-2-yl-1,3-benzothiazol-2-one (PubChem CID 23326472) has the molecular formula C14H16N4O2S and a molecular weight of 304.38 g/mol. Its IUPAC name is 5-(5-methyl-3-oxo-4,5-dihydro-2H-1,2,4-triazin-6-yl)-3-propan-2-yl-1,3-benzothiazol-2-one.

Molecular Properties

Compound Name5-(5-methyl-3-oxo-4,5-dihydro-2H-1,2,4-triazin-6-yl)-3-propan-2-yl-1,3-benzothiazol-2-one
PubChem CID23326472
Molecular FormulaC14H16N4O2S
Molecular Weight304.38 g/mol
Exact Mass304.10
IUPAC Name5-(5-methyl-3-oxo-4,5-dihydro-2H-1,2,4-triazin-6-yl)-3-propan-2-yl-1,3-benzothiazol-2-one
SMILESCC1NC(=O)NN=C1c1ccc2sc(=O)n(C(C)C)c2c1
InChIInChI=1S/C14H16N4O2S/c1-7(2)18-10-6-9(4-5-11(10)21-14(18)20)12-8(3)15-13(19)17-16-12/h4-8H,1-3H3,(H2,15,17,19)
InChIKeyXCHRDWBCNYSLEN-UHFFFAOYSA-N
XLogP2.05
TPSA75.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.38
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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)-3-propan-2-yl-1,3-benzothiazol-2-one?
The IUPAC name of 5-(5-methyl-3-oxo-4,5-dihydro-2H-1,2,4-triazin-6-yl)-3-propan-2-yl-1,3-benzothiazol-2-one (CID 23326472) is 5-(5-methyl-3-oxo-4,5-dihydro-2H-1,2,4-triazin-6-yl)-3-propan-2-yl-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)-3-propan-2-yl-1,3-benzothiazol-2-one?
The canonical SMILES for 5-(5-methyl-3-oxo-4,5-dihydro-2H-1,2,4-triazin-6-yl)-3-propan-2-yl-1,3-benzothiazol-2-one is CC1NC(=O)NN=C1c1ccc2sc(=O)n(C(C)C)c2c1.
What is the InChIKey of 5-(5-methyl-3-oxo-4,5-dihydro-2H-1,2,4-triazin-6-yl)-3-propan-2-yl-1,3-benzothiazol-2-one?
The InChIKey is XCHRDWBCNYSLEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O2S/c1-7(2)18-10-6-9(4-5-11(10)21-14(18)20)12-8(3)15-13(19)17-16-12/h4-8H,1-3H3,(H2,15,17,19).
What are the key properties of 5-(5-methyl-3-oxo-4,5-dihydro-2H-1,2,4-triazin-6-yl)-3-propan-2-yl-1,3-benzothiazol-2-one?
5-(5-methyl-3-oxo-4,5-dihydro-2H-1,2,4-triazin-6-yl)-3-propan-2-yl-1,3-benzothiazol-2-one has a molecular weight of 304.38 g/mol, XLogP of 2.05, 2 rotatable bonds, 2 hydrogen bond donors, and 5 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)-3-propan-2-yl-1,3-benzothiazol-2-one is sourced from PubChem (CID 23326472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).