6-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-sulfanylidene-2H-1,2,4-triazin-5-one

C11H9N3O3S — CID 7063889

IUPAC6-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-sulfanylidene-2H-1,2,4-triazin-5-one
SMILESO=c1[nH]c(=S)[nH]nc1-c1ccc2c(c1)OCCO2
InChIInChI=1S/C11H9N3O3S/c15-10-9(13-14-11(18)12-10)6-1-2-7-8(5-6)17-4-3-16-7/h1-2,5H,3-4H2,(H2,12,14,15,18)
InChIKeyAFMOZUZJZJEARA-UHFFFAOYSA-N
MW263.28 g/mol
LogP1.27
Rot. Bonds1

About 6-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-sulfanylidene-2H-1,2,4-triazin-5-one

6-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-sulfanylidene-2H-1,2,4-triazin-5-one (PubChem CID 7063889) has the molecular formula C11H9N3O3S and a molecular weight of 263.28 g/mol. Its IUPAC name is 6-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-sulfanylidene-2H-1,2,4-triazin-5-one.

Molecular Properties

Compound Name6-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-sulfanylidene-2H-1,2,4-triazin-5-one
PubChem CID7063889
Molecular FormulaC11H9N3O3S
Molecular Weight263.28 g/mol
Exact Mass263.04
IUPAC Name6-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-sulfanylidene-2H-1,2,4-triazin-5-one
SMILESO=c1[nH]c(=S)[nH]nc1-c1ccc2c(c1)OCCO2
InChIInChI=1S/C11H9N3O3S/c15-10-9(13-14-11(18)12-10)6-1-2-7-8(5-6)17-4-3-16-7/h1-2,5H,3-4H2,(H2,12,14,15,18)
InChIKeyAFMOZUZJZJEARA-UHFFFAOYSA-N
XLogP1.27
TPSA80.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.28
LogP ≤ 51.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-sulfanylidene-2H-1,2,4-triazin-5-one?
The IUPAC name of 6-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-sulfanylidene-2H-1,2,4-triazin-5-one (CID 7063889) is 6-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-sulfanylidene-2H-1,2,4-triazin-5-one.
What is the SMILES notation for 6-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-sulfanylidene-2H-1,2,4-triazin-5-one?
The canonical SMILES for 6-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-sulfanylidene-2H-1,2,4-triazin-5-one is O=c1[nH]c(=S)[nH]nc1-c1ccc2c(c1)OCCO2.
What is the InChIKey of 6-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-sulfanylidene-2H-1,2,4-triazin-5-one?
The InChIKey is AFMOZUZJZJEARA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9N3O3S/c15-10-9(13-14-11(18)12-10)6-1-2-7-8(5-6)17-4-3-16-7/h1-2,5H,3-4H2,(H2,12,14,15,18).
What are the key properties of 6-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-sulfanylidene-2H-1,2,4-triazin-5-one?
6-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-sulfanylidene-2H-1,2,4-triazin-5-one has a molecular weight of 263.28 g/mol, XLogP of 1.27, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-sulfanylidene-2H-1,2,4-triazin-5-one is sourced from PubChem (CID 7063889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).