Basic information
- CAS
115398-72-6- Standard SMILES
CC(Oc1ccc2c(c1)OCO2)c1n[nH]c(=S)n1N- InChIKey
HBCCYRFRENFZOF-UHFFFAOYSA-N- Molecular formula
- C11H12N4O3S
- Average molar mass
- 280.31 g/mol
- Monoisotopic mass
- 280.06301143
Names & identifiers
- Preferred name
- 3H-1,2,4-Triazole-3-thione, 2,4-dihydro-4-amino-5-(1-(1,3-benzodioxol-5-yloxy)ethyl)-
- IUPAC
- 4-amino-3-[1-(1,3-benzodioxol-5-yloxy)ethyl]-1H-1,2,4-triazole-5-thione
Names & synonyms
BRN 5979043115398-72-62,4-Dihydro-4-amino-5-(1-(1,3-benzodioxol-5-yloxy)ethyl)-3H-1,2,4-triazole-3-thione3H-1,2,4-Triazole-3-thione, 2,4-dihydro-4-amino-5-(1-(1,3-benzodioxol-5-yloxy)ethyl)-RefChem:282962DTXSID409217254-Amino-5-{1-[(2H-1,3-benzodioxol-5-yl)oxy]ethyl}-4H-1,2,4-triazole-3-thiol
Database identifiers
- CAS
115398-72-6- PubChem CID
- 3087635
- DTXSID
DTXSID40921725
Properties
Computed structural properties
- XLogP
- 1.1
- Topological polar surface area
- 113 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 3
- Heavy atoms
- 19
- Formal charge
- 0
- Complexity
- 405
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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