6-methyl-3-[2-oxo-2-(2,3,5,6-tetramethylphenyl)ethyl]sulfanyl-4H-1,2,4-triazin-5-one

C16H19N3O2S — CID 135501951

IUPAC6-methyl-3-[2-oxo-2-(2,3,5,6-tetramethylphenyl)ethyl]sulfanyl-4H-1,2,4-triazin-5-one
SMILESCc1cc(C)c(C)c(C(=O)CSc2nnc(C)c(=O)[nH]2)c1C
InChIInChI=1S/C16H19N3O2S/c1-8-6-9(2)11(4)14(10(8)3)13(20)7-22-16-17-15(21)12(5)18-19-16/h6H,7H2,1-5H3,(H,17,19,21)
InChIKeyONEQXGAABZAZSL-UHFFFAOYSA-N
MW317.41 g/mol
LogP2.68
Rot. Bonds4

About 6-methyl-3-[2-oxo-2-(2,3,5,6-tetramethylphenyl)ethyl]sulfanyl-4H-1,2,4-triazin-5-one

6-methyl-3-[2-oxo-2-(2,3,5,6-tetramethylphenyl)ethyl]sulfanyl-4H-1,2,4-triazin-5-one (PubChem CID 135501951) has the molecular formula C16H19N3O2S and a molecular weight of 317.41 g/mol. Its IUPAC name is 6-methyl-3-[2-oxo-2-(2,3,5,6-tetramethylphenyl)ethyl]sulfanyl-4H-1,2,4-triazin-5-one.

Molecular Properties

Compound Name6-methyl-3-[2-oxo-2-(2,3,5,6-tetramethylphenyl)ethyl]sulfanyl-4H-1,2,4-triazin-5-one
PubChem CID135501951
Molecular FormulaC16H19N3O2S
Molecular Weight317.41 g/mol
Exact Mass317.12
IUPAC Name6-methyl-3-[2-oxo-2-(2,3,5,6-tetramethylphenyl)ethyl]sulfanyl-4H-1,2,4-triazin-5-one
SMILESCc1cc(C)c(C)c(C(=O)CSc2nnc(C)c(=O)[nH]2)c1C
InChIInChI=1S/C16H19N3O2S/c1-8-6-9(2)11(4)14(10(8)3)13(20)7-22-16-17-15(21)12(5)18-19-16/h6H,7H2,1-5H3,(H,17,19,21)
InChIKeyONEQXGAABZAZSL-UHFFFAOYSA-N
XLogP2.68
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.41
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-3-[2-oxo-2-(2,3,5,6-tetramethylphenyl)ethyl]sulfanyl-4H-1,2,4-triazin-5-one?
The IUPAC name of 6-methyl-3-[2-oxo-2-(2,3,5,6-tetramethylphenyl)ethyl]sulfanyl-4H-1,2,4-triazin-5-one (CID 135501951) is 6-methyl-3-[2-oxo-2-(2,3,5,6-tetramethylphenyl)ethyl]sulfanyl-4H-1,2,4-triazin-5-one.
What is the SMILES notation for 6-methyl-3-[2-oxo-2-(2,3,5,6-tetramethylphenyl)ethyl]sulfanyl-4H-1,2,4-triazin-5-one?
The canonical SMILES for 6-methyl-3-[2-oxo-2-(2,3,5,6-tetramethylphenyl)ethyl]sulfanyl-4H-1,2,4-triazin-5-one is Cc1cc(C)c(C)c(C(=O)CSc2nnc(C)c(=O)[nH]2)c1C.
What is the InChIKey of 6-methyl-3-[2-oxo-2-(2,3,5,6-tetramethylphenyl)ethyl]sulfanyl-4H-1,2,4-triazin-5-one?
The InChIKey is ONEQXGAABZAZSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O2S/c1-8-6-9(2)11(4)14(10(8)3)13(20)7-22-16-17-15(21)12(5)18-19-16/h6H,7H2,1-5H3,(H,17,19,21).
What are the key properties of 6-methyl-3-[2-oxo-2-(2,3,5,6-tetramethylphenyl)ethyl]sulfanyl-4H-1,2,4-triazin-5-one?
6-methyl-3-[2-oxo-2-(2,3,5,6-tetramethylphenyl)ethyl]sulfanyl-4H-1,2,4-triazin-5-one has a molecular weight of 317.41 g/mol, XLogP of 2.68, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-3-[2-oxo-2-(2,3,5,6-tetramethylphenyl)ethyl]sulfanyl-4H-1,2,4-triazin-5-one is sourced from PubChem (CID 135501951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).