5-(1,3-benzodioxol-5-yl)-1,2-dihydro-1,2,4-triazole-3-thione

C9H7N3O2S — CID 12654321

IUPAC5-(1,3-benzodioxol-5-yl)-1,2-dihydro-1,2,4-triazole-3-thione
SMILESS=c1nc(-c2ccc3c(c2)OCO3)[nH][nH]1
InChIInChI=1S/C9H7N3O2S/c15-9-10-8(11-12-9)5-1-2-6-7(3-5)14-4-13-6/h1-3H,4H2,(H2,10,11,12,15)
InChIKeyLNWVRVYIDJFBOI-UHFFFAOYSA-N
MW221.24 g/mol
LogP1.86
Rot. Bonds1

About 5-(1,3-benzodioxol-5-yl)-1,2-dihydro-1,2,4-triazole-3-thione

5-(1,3-benzodioxol-5-yl)-1,2-dihydro-1,2,4-triazole-3-thione (PubChem CID 12654321) has the molecular formula C9H7N3O2S and a molecular weight of 221.24 g/mol. Its IUPAC name is 5-(1,3-benzodioxol-5-yl)-1,2-dihydro-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name5-(1,3-benzodioxol-5-yl)-1,2-dihydro-1,2,4-triazole-3-thione
PubChem CID12654321
Molecular FormulaC9H7N3O2S
Molecular Weight221.24 g/mol
Exact Mass221.03
IUPAC Name5-(1,3-benzodioxol-5-yl)-1,2-dihydro-1,2,4-triazole-3-thione
SMILESS=c1nc(-c2ccc3c(c2)OCO3)[nH][nH]1
InChIInChI=1S/C9H7N3O2S/c15-9-10-8(11-12-9)5-1-2-6-7(3-5)14-4-13-6/h1-3H,4H2,(H2,10,11,12,15)
InChIKeyLNWVRVYIDJFBOI-UHFFFAOYSA-N
XLogP1.86
TPSA62.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.24
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 5-(1,3-benzodioxol-5-yl)-1,2-dihydro-1,2,4-triazole-3-thione?
The IUPAC name of 5-(1,3-benzodioxol-5-yl)-1,2-dihydro-1,2,4-triazole-3-thione (CID 12654321) is 5-(1,3-benzodioxol-5-yl)-1,2-dihydro-1,2,4-triazole-3-thione.
What is the SMILES notation for 5-(1,3-benzodioxol-5-yl)-1,2-dihydro-1,2,4-triazole-3-thione?
The canonical SMILES for 5-(1,3-benzodioxol-5-yl)-1,2-dihydro-1,2,4-triazole-3-thione is S=c1nc(-c2ccc3c(c2)OCO3)[nH][nH]1.
What is the InChIKey of 5-(1,3-benzodioxol-5-yl)-1,2-dihydro-1,2,4-triazole-3-thione?
The InChIKey is LNWVRVYIDJFBOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7N3O2S/c15-9-10-8(11-12-9)5-1-2-6-7(3-5)14-4-13-6/h1-3H,4H2,(H2,10,11,12,15).
What are the key properties of 5-(1,3-benzodioxol-5-yl)-1,2-dihydro-1,2,4-triazole-3-thione?
5-(1,3-benzodioxol-5-yl)-1,2-dihydro-1,2,4-triazole-3-thione has a molecular weight of 221.24 g/mol, XLogP of 1.86, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-benzodioxol-5-yl)-1,2-dihydro-1,2,4-triazole-3-thione is sourced from PubChem (CID 12654321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).