Basic information
- CAS
708289-67-2- Standard SMILES
C=CCn1c(-c2cc3cccc(OC)c3o2)n[nH]c1=S- InChIKey
AZDGWWHAXYSGLB-UHFFFAOYSA-N- Molecular formula
- C14H13N3O2S
- Average molar mass
- 287.34 g/mol
- Monoisotopic mass
- 287.07284784
Names & identifiers
- Preferred name
- 4-Allyl-5-(7-methoxy-benzofuran-2-yl)-4H-[1,2,4]triazole-3-thiol
- IUPAC
- 3-(7-methoxy-1-benzofuran-2-yl)-4-prop-2-enyl-1H-1,2,4-triazole-5-thione
Names & synonyms
708289-67-24-Allyl-5-(7-methoxy-benzofuran-2-yl)-4H-[1,2,4]triazole-3-thiol5-(7-methoxy-1-benzofuran-2-yl)-4-(prop-2-en-1-yl)-4H-1,2,4-triazole-3-thiolMLS000707250CHEMBL1536566DTXSID101333697HMS2711M03STK1350253-(7-methoxy-1-benzofuran-2-yl)-4-prop-2-enyl-1H-1,2,4-triazole-5-thioneAKOS000283413SMR0002887155-(7-Methoxy-1-benzofuran-2-yl)-4-(prop-2-en-1-yl)-2,4-dihydro-3H-1,2,4-triazole-3-thione
Database identifiers
- CAS
708289-67-2- PubChem CID
- 972406
- DTXSID
DTXSID101333697- ChEMBL
CHEMBL1536566
Properties
Computed structural properties
- XLogP
- 3
- Topological polar surface area
- 82.1 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 4
- Heavy atoms
- 20
- Formal charge
- 0
- Complexity
- 440
Experimental & physicochemical properties
Solubility35.5 [ug/mL] (The mean of the results at pH 7.4)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…