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

C17H16N6O2S2 — CID 135692906

IUPAC3-[(6-benzyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanylmethyl]-6-methyl-2,3-dihydro-[1,3]thiazolo[3,2-b][1,2,4]triazin-7-one
SMILESCc1nn2c(nc1=O)SCC2CSc1nnc(Cc2ccccc2)c(=O)[nH]1
InChIInChI=1S/C17H16N6O2S2/c1-10-14(24)19-17-23(22-10)12(9-27-17)8-26-16-18-15(25)13(20-21-16)7-11-5-3-2-4-6-11/h2-6,12H,7-9H2,1H3,(H,18,21,25)
InChIKeyKQFSZBFRFMMNIQ-UHFFFAOYSA-N
MW400.49 g/mol
LogP1.45
Rot. Bonds5

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

3-[(6-benzyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanylmethyl]-6-methyl-2,3-dihydro-[1,3]thiazolo[3,2-b][1,2,4]triazin-7-one (PubChem CID 135692906) has the molecular formula C17H16N6O2S2 and a molecular weight of 400.49 g/mol. Its IUPAC name is 3-[(6-benzyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanylmethyl]-6-methyl-2,3-dihydro-[1,3]thiazolo[3,2-b][1,2,4]triazin-7-one.

Molecular Properties

Compound Name3-[(6-benzyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanylmethyl]-6-methyl-2,3-dihydro-[1,3]thiazolo[3,2-b][1,2,4]triazin-7-one
PubChem CID135692906
Molecular FormulaC17H16N6O2S2
Molecular Weight400.49 g/mol
Exact Mass400.08
IUPAC Name3-[(6-benzyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanylmethyl]-6-methyl-2,3-dihydro-[1,3]thiazolo[3,2-b][1,2,4]triazin-7-one
SMILESCc1nn2c(nc1=O)SCC2CSc1nnc(Cc2ccccc2)c(=O)[nH]1
InChIInChI=1S/C17H16N6O2S2/c1-10-14(24)19-17-23(22-10)12(9-27-17)8-26-16-18-15(25)13(20-21-16)7-11-5-3-2-4-6-11/h2-6,12H,7-9H2,1H3,(H,18,21,25)
InChIKeyKQFSZBFRFMMNIQ-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

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Frequently Asked Questions

What is the IUPAC name of 3-[(6-benzyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanylmethyl]-6-methyl-2,3-dihydro-[1,3]thiazolo[3,2-b][1,2,4]triazin-7-one?
The IUPAC name of 3-[(6-benzyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanylmethyl]-6-methyl-2,3-dihydro-[1,3]thiazolo[3,2-b][1,2,4]triazin-7-one (CID 135692906) is 3-[(6-benzyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanylmethyl]-6-methyl-2,3-dihydro-[1,3]thiazolo[3,2-b][1,2,4]triazin-7-one.
What is the SMILES notation for 3-[(6-benzyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanylmethyl]-6-methyl-2,3-dihydro-[1,3]thiazolo[3,2-b][1,2,4]triazin-7-one?
The canonical SMILES for 3-[(6-benzyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanylmethyl]-6-methyl-2,3-dihydro-[1,3]thiazolo[3,2-b][1,2,4]triazin-7-one is Cc1nn2c(nc1=O)SCC2CSc1nnc(Cc2ccccc2)c(=O)[nH]1.
What is the InChIKey of 3-[(6-benzyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanylmethyl]-6-methyl-2,3-dihydro-[1,3]thiazolo[3,2-b][1,2,4]triazin-7-one?
The InChIKey is KQFSZBFRFMMNIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N6O2S2/c1-10-14(24)19-17-23(22-10)12(9-27-17)8-26-16-18-15(25)13(20-21-16)7-11-5-3-2-4-6-11/h2-6,12H,7-9H2,1H3,(H,18,21,25).
What are the key properties of 3-[(6-benzyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanylmethyl]-6-methyl-2,3-dihydro-[1,3]thiazolo[3,2-b][1,2,4]triazin-7-one?
3-[(6-benzyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanylmethyl]-6-methyl-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 3-[(6-benzyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanylmethyl]-6-methyl-2,3-dihydro-[1,3]thiazolo[3,2-b][1,2,4]triazin-7-one is sourced from PubChem (CID 135692906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).