6-benzyl-3-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanylmethyl]-2,3-dihydro-[1,3]thiazolo[3,2-b][1,2,4]triazin-7-one

C17H16N6O2S2 — CID 135798921

IUPAC6-benzyl-3-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanylmethyl]-2,3-dihydro-[1,3]thiazolo[3,2-b][1,2,4]triazin-7-one
SMILESCc1nnc(SCC2CSc3nc(=O)c(Cc4ccccc4)nn32)[nH]c1=O
InChIInChI=1S/C17H16N6O2S2/c1-10-14(24)18-16(21-20-10)26-8-12-9-27-17-19-15(25)13(22-23(12)17)7-11-5-3-2-4-6-11/h2-6,12H,7-9H2,1H3,(H,18,21,24)
InChIKeyRGPBYGGRAIVOBE-UHFFFAOYSA-N
MW400.49 g/mol
LogP1.45
Rot. Bonds5

About 6-benzyl-3-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanylmethyl]-2,3-dihydro-[1,3]thiazolo[3,2-b][1,2,4]triazin-7-one

6-benzyl-3-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanylmethyl]-2,3-dihydro-[1,3]thiazolo[3,2-b][1,2,4]triazin-7-one (PubChem CID 135798921) has the molecular formula C17H16N6O2S2 and a molecular weight of 400.49 g/mol. Its IUPAC name is 6-benzyl-3-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanylmethyl]-2,3-dihydro-[1,3]thiazolo[3,2-b][1,2,4]triazin-7-one.

Molecular Properties

Compound Name6-benzyl-3-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanylmethyl]-2,3-dihydro-[1,3]thiazolo[3,2-b][1,2,4]triazin-7-one
PubChem CID135798921
Molecular FormulaC17H16N6O2S2
Molecular Weight400.49 g/mol
Exact Mass400.08
IUPAC Name6-benzyl-3-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanylmethyl]-2,3-dihydro-[1,3]thiazolo[3,2-b][1,2,4]triazin-7-one
SMILESCc1nnc(SCC2CSc3nc(=O)c(Cc4ccccc4)nn32)[nH]c1=O
InChIInChI=1S/C17H16N6O2S2/c1-10-14(24)18-16(21-20-10)26-8-12-9-27-17-19-15(25)13(22-23(12)17)7-11-5-3-2-4-6-11/h2-6,12H,7-9H2,1H3,(H,18,21,24)
InChIKeyRGPBYGGRAIVOBE-UHFFFAOYSA-N
XLogP1.45
TPSA106.42 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.49
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 6-benzyl-3-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanylmethyl]-2,3-dihydro-[1,3]thiazolo[3,2-b][1,2,4]triazin-7-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-benzyl-3-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanylmethyl]-2,3-dihydro-[1,3]thiazolo[3,2-b][1,2,4]triazin-7-one?
The IUPAC name of 6-benzyl-3-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanylmethyl]-2,3-dihydro-[1,3]thiazolo[3,2-b][1,2,4]triazin-7-one (CID 135798921) is 6-benzyl-3-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanylmethyl]-2,3-dihydro-[1,3]thiazolo[3,2-b][1,2,4]triazin-7-one.
What is the SMILES notation for 6-benzyl-3-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanylmethyl]-2,3-dihydro-[1,3]thiazolo[3,2-b][1,2,4]triazin-7-one?
The canonical SMILES for 6-benzyl-3-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanylmethyl]-2,3-dihydro-[1,3]thiazolo[3,2-b][1,2,4]triazin-7-one is Cc1nnc(SCC2CSc3nc(=O)c(Cc4ccccc4)nn32)[nH]c1=O.
What is the InChIKey of 6-benzyl-3-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanylmethyl]-2,3-dihydro-[1,3]thiazolo[3,2-b][1,2,4]triazin-7-one?
The InChIKey is RGPBYGGRAIVOBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N6O2S2/c1-10-14(24)18-16(21-20-10)26-8-12-9-27-17-19-15(25)13(22-23(12)17)7-11-5-3-2-4-6-11/h2-6,12H,7-9H2,1H3,(H,18,21,24).
What are the key properties of 6-benzyl-3-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanylmethyl]-2,3-dihydro-[1,3]thiazolo[3,2-b][1,2,4]triazin-7-one?
6-benzyl-3-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanylmethyl]-2,3-dihydro-[1,3]thiazolo[3,2-b][1,2,4]triazin-7-one has a molecular weight of 400.49 g/mol, XLogP of 1.45, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-benzyl-3-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanylmethyl]-2,3-dihydro-[1,3]thiazolo[3,2-b][1,2,4]triazin-7-one is sourced from PubChem (CID 135798921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).