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

C16H14N6O2S2 — CID 135676707

IUPAC3-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanylmethyl]-6-phenyl-2,3-dihydro-[1,3]thiazolo[3,2-b][1,2,4]triazin-7-one
SMILESCc1nnc(SCC2CSc3nc(=O)c(-c4ccccc4)nn32)[nH]c1=O
InChIInChI=1S/C16H14N6O2S2/c1-9-13(23)17-15(20-19-9)25-7-11-8-26-16-18-14(24)12(21-22(11)16)10-5-3-2-4-6-10/h2-6,11H,7-8H2,1H3,(H,17,20,23)
InChIKeyWHFSTXAOASQQMB-UHFFFAOYSA-N
MW386.46 g/mol
LogP1.53
Rot. Bonds4

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

3-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanylmethyl]-6-phenyl-2,3-dihydro-[1,3]thiazolo[3,2-b][1,2,4]triazin-7-one (PubChem CID 135676707) has the molecular formula C16H14N6O2S2 and a molecular weight of 386.46 g/mol. Its IUPAC name is 3-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanylmethyl]-6-phenyl-2,3-dihydro-[1,3]thiazolo[3,2-b][1,2,4]triazin-7-one.

Molecular Properties

Compound Name3-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanylmethyl]-6-phenyl-2,3-dihydro-[1,3]thiazolo[3,2-b][1,2,4]triazin-7-one
PubChem CID135676707
Molecular FormulaC16H14N6O2S2
Molecular Weight386.46 g/mol
Exact Mass386.06
IUPAC Name3-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanylmethyl]-6-phenyl-2,3-dihydro-[1,3]thiazolo[3,2-b][1,2,4]triazin-7-one
SMILESCc1nnc(SCC2CSc3nc(=O)c(-c4ccccc4)nn32)[nH]c1=O
InChIInChI=1S/C16H14N6O2S2/c1-9-13(23)17-15(20-19-9)25-7-11-8-26-16-18-14(24)12(21-22(11)16)10-5-3-2-4-6-10/h2-6,11H,7-8H2,1H3,(H,17,20,23)
InChIKeyWHFSTXAOASQQMB-UHFFFAOYSA-N
XLogP1.53
TPSA106.42 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.46
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanylmethyl]-6-phenyl-2,3-dihydro-[1,3]thiazolo[3,2-b][1,2,4]triazin-7-one?
The IUPAC name of 3-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanylmethyl]-6-phenyl-2,3-dihydro-[1,3]thiazolo[3,2-b][1,2,4]triazin-7-one (CID 135676707) is 3-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanylmethyl]-6-phenyl-2,3-dihydro-[1,3]thiazolo[3,2-b][1,2,4]triazin-7-one.
What is the SMILES notation for 3-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanylmethyl]-6-phenyl-2,3-dihydro-[1,3]thiazolo[3,2-b][1,2,4]triazin-7-one?
The canonical SMILES for 3-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanylmethyl]-6-phenyl-2,3-dihydro-[1,3]thiazolo[3,2-b][1,2,4]triazin-7-one is Cc1nnc(SCC2CSc3nc(=O)c(-c4ccccc4)nn32)[nH]c1=O.
What is the InChIKey of 3-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanylmethyl]-6-phenyl-2,3-dihydro-[1,3]thiazolo[3,2-b][1,2,4]triazin-7-one?
The InChIKey is WHFSTXAOASQQMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N6O2S2/c1-9-13(23)17-15(20-19-9)25-7-11-8-26-16-18-14(24)12(21-22(11)16)10-5-3-2-4-6-10/h2-6,11H,7-8H2,1H3,(H,17,20,23).
What are the key properties of 3-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanylmethyl]-6-phenyl-2,3-dihydro-[1,3]thiazolo[3,2-b][1,2,4]triazin-7-one?
3-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanylmethyl]-6-phenyl-2,3-dihydro-[1,3]thiazolo[3,2-b][1,2,4]triazin-7-one has a molecular weight of 386.46 g/mol, XLogP of 1.53, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanylmethyl]-6-phenyl-2,3-dihydro-[1,3]thiazolo[3,2-b][1,2,4]triazin-7-one is sourced from PubChem (CID 135676707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).