3-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-methyl-1H-1,2,4-triazole-5-thione

C11H11N3O2S — CID 2821707

IUPAC3-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-methyl-1H-1,2,4-triazole-5-thione
SMILESCn1c(C2COc3ccccc3O2)n[nH]c1=S
InChIInChI=1S/C11H11N3O2S/c1-14-10(12-13-11(14)17)9-6-15-7-4-2-3-5-8(7)16-9/h2-5,9H,6H2,1H3,(H,13,17)
InChIKeyAXQYFFSCZDILKM-UHFFFAOYSA-N
MW249.29 g/mol
LogP1.99
Rot. Bonds1

About 3-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-methyl-1H-1,2,4-triazole-5-thione

3-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-methyl-1H-1,2,4-triazole-5-thione (PubChem CID 2821707) has the molecular formula C11H11N3O2S and a molecular weight of 249.29 g/mol. Its IUPAC name is 3-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-methyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-methyl-1H-1,2,4-triazole-5-thione
PubChem CID2821707
Molecular FormulaC11H11N3O2S
Molecular Weight249.29 g/mol
Exact Mass249.06
IUPAC Name3-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-methyl-1H-1,2,4-triazole-5-thione
SMILESCn1c(C2COc3ccccc3O2)n[nH]c1=S
InChIInChI=1S/C11H11N3O2S/c1-14-10(12-13-11(14)17)9-6-15-7-4-2-3-5-8(7)16-9/h2-5,9H,6H2,1H3,(H,13,17)
InChIKeyAXQYFFSCZDILKM-UHFFFAOYSA-N
XLogP1.99
TPSA52.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.29
LogP ≤ 51.99
H-Bond Donors ≤ 51
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 3-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-methyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-methyl-1H-1,2,4-triazole-5-thione (CID 2821707) is 3-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-methyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-methyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-methyl-1H-1,2,4-triazole-5-thione is Cn1c(C2COc3ccccc3O2)n[nH]c1=S.
What is the InChIKey of 3-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-methyl-1H-1,2,4-triazole-5-thione?
The InChIKey is AXQYFFSCZDILKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3O2S/c1-14-10(12-13-11(14)17)9-6-15-7-4-2-3-5-8(7)16-9/h2-5,9H,6H2,1H3,(H,13,17).
What are the key properties of 3-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-methyl-1H-1,2,4-triazole-5-thione?
3-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-methyl-1H-1,2,4-triazole-5-thione has a molecular weight of 249.29 g/mol, XLogP of 1.99, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-methyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 2821707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).