4-Allyl-5-(2-bromo-phenyl)-2,4-dihydro-[1,2,4]triazole-3-thione
Basic information
- CAS
328090-49-9- Standard SMILES
C=CCn1c(-c2ccccc2Br)n[nH]c1=S- InChIKey
MQUGQBUPAHOFLY-UHFFFAOYSA-N- Molecular formula
- C11H10BrN3S
- Average molar mass
- 296.19 g/mol
- Monoisotopic mass
- 294.97788
Names & identifiers
- Preferred name
- 4-Allyl-5-(2-bromo-phenyl)-2,4-dihydro-[1,2,4]triazole-3-thione
- IUPAC
- 3-(2-bromophenyl)-4-prop-2-enyl-1H-1,2,4-triazole-5-thione
- English name
- 4-ALLYL-5-(2-BROMO-PHENYL)-2,4-DIHYDRO-[1,2,4]TRIAZOLE-3-THIONE
- Molecular formula
- C11H10BrN3S
- Molecular weight
- 296.19
Names & synonyms
328090-49-94-Allyl-5-(2-bromo-phenyl)-2,4-dihydro-[1,2,4]triazole-3-thione4-Allyl-3-(2-bromophenyl)-1H-1,2,4-triazole-5(4H)-thione3-(2-bromophenyl)-4-prop-2-enyl-1H-1,2,4-triazole-5-thione4-allyl-5-(2-bromophenyl)-4H-1,2,4-triazole-3-thiol3-(2-bromophenyl)-4-prop-2-enyl-1,2,4-triazoline-5-thione5-(2-bromophenyl)-4-(prop-2-en-1-yl)-2,4-dihydro-3H-1,2,4-triazole-3-thioneDTXSID201145718CCG-15893SBB027677STK135688STL509324
Show more names
4-Allyl-5-(2-bromophenyl)-2,4-dihydro-3H-1,2,4-triazole-3-thione3H-1,2,4-Triazole-3-thione, 5-(2-bromophenyl)-2,4-dihydro-4-(2-propen-1-yl)-
AKOS000301185AKOS005186928ST034247AB00091594-01AG-690/12764671AG-690/12893046SR-01000415009SR-01000415009-1
Database identifiers
- CAS
328090-49-9- PubChem CID
- 872963
- DTXSID
DTXSID201145718
Properties
Computed structural properties
- XLogP
- 3
- Topological polar surface area
- 59.7 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 3
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 329
Physicochemical properties
- Boiling point
- 354.3 · 354.3±52.0 °C(Predicted)
- Density
- 1.53 · 1.53±0.1 g/cm3(Predicted)
- pka
- 7.71 · 7.71±0.20(Predicted)
- Hazard Codes
- Xi
- HazardClass
- IRRITANT
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- hazard_code
- Xi
- hazard_class
- IRRITANT
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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