5-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-1,2-dihydro-1,2,4-triazole-3-thione

C10H9N3O2S — CID 789293

IUPAC5-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-1,2-dihydro-1,2,4-triazole-3-thione
SMILESS=c1nc([C@@H]2COc3ccccc3O2)[nH][nH]1
InChIInChI=1S/C10H9N3O2S/c16-10-11-9(12-13-10)8-5-14-6-3-1-2-4-7(6)15-8/h1-4,8H,5H2,(H2,11,12,13,16)/t8-/m0/s1
InChIKeyWDUGNJIRKJHDNF-QMMMGPOBSA-N
MW235.27 g/mol
LogP1.98
Rot. Bonds1

About 5-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-1,2-dihydro-1,2,4-triazole-3-thione

5-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-1,2-dihydro-1,2,4-triazole-3-thione (PubChem CID 789293) has the molecular formula C10H9N3O2S and a molecular weight of 235.27 g/mol. Its IUPAC name is 5-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-1,2-dihydro-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name5-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-1,2-dihydro-1,2,4-triazole-3-thione
PubChem CID789293
Molecular FormulaC10H9N3O2S
Molecular Weight235.27 g/mol
Exact Mass235.04
IUPAC Name5-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-1,2-dihydro-1,2,4-triazole-3-thione
SMILESS=c1nc([C@@H]2COc3ccccc3O2)[nH][nH]1
InChIInChI=1S/C10H9N3O2S/c16-10-11-9(12-13-10)8-5-14-6-3-1-2-4-7(6)15-8/h1-4,8H,5H2,(H2,11,12,13,16)/t8-/m0/s1
InChIKeyWDUGNJIRKJHDNF-QMMMGPOBSA-N
XLogP1.98
TPSA62.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.27
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2,3-Dihydro-1,4-benzodioxine-2-carboximidamide
CID 2737433
5-(2,3-Dihydro-1,4-benzodioxin-2-yl)-4H-1,2,4-triazole-3-thiol
CID 2835294
2H,3H-benzo[e]1,4-dioxin-2-yl(hydroxyimino)methylamine
CID 5761927
4-amino-5-(2,3-dihydro-1,4-benzodioxin-2-yl)-4H-1,2,4-triazole-3-thiol
CID 5200023
N'-hydroxy-2,3-dihydro-1,4-benzodioxine-3-carboximidamide
CID 645715
N'-hydroxy-2,3-dihydro-1,4-benzodioxine-2-carboximidamide
CID 5715875
5-(2,3-Dihydro-1,4-benzodioxin-2-yl)-1,3,4-oxadiazole-2-thiol
CID 2836270
N-Hydroxy-2,3-dihydro-benzo[1,4]dioxine-2-carboxamidine
CID 5721248
N'-(3-hydroxypropyl)-2,3-dihydro-1,4-benzodioxine-3-carboximidamide
CID 44380068
N'-(2-methoxyethyl)-2,3-dihydro-1,4-benzodioxine-3-carboximidamide
CID 44380089
N'-(4,5-dihydro-1,3-thiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboximidamide
CID 44380482
5-[(2-Methoxyphenoxy)methyl]-1,2-dihydro-1,2,4-triazole-3-thione
CID 2432027

Frequently Asked Questions

What is the IUPAC name of 5-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-1,2-dihydro-1,2,4-triazole-3-thione?
The IUPAC name of 5-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-1,2-dihydro-1,2,4-triazole-3-thione (CID 789293) is 5-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-1,2-dihydro-1,2,4-triazole-3-thione.
What is the SMILES notation for 5-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-1,2-dihydro-1,2,4-triazole-3-thione?
The canonical SMILES for 5-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-1,2-dihydro-1,2,4-triazole-3-thione is S=c1nc([C@@H]2COc3ccccc3O2)[nH][nH]1.
What is the InChIKey of 5-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-1,2-dihydro-1,2,4-triazole-3-thione?
The InChIKey is WDUGNJIRKJHDNF-QMMMGPOBSA-N. The full InChI is InChI=1S/C10H9N3O2S/c16-10-11-9(12-13-10)8-5-14-6-3-1-2-4-7(6)15-8/h1-4,8H,5H2,(H2,11,12,13,16)/t8-/m0/s1.
What are the key properties of 5-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-1,2-dihydro-1,2,4-triazole-3-thione?
5-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-1,2-dihydro-1,2,4-triazole-3-thione has a molecular weight of 235.27 g/mol, XLogP of 1.98, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-1,2-dihydro-1,2,4-triazole-3-thione is sourced from PubChem (CID 789293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).