4-(4-Bromophenyl)-2-isopropyl-2,4-dihydro-3H-1,2,4-triazol-3-one
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Basic information
- CAS
864932-42-3- Standard SMILES
CC(C)n1ncn(-c2ccc(Br)cc2)c1=O- InChIKey
FENHGEUSVDWGFE-UHFFFAOYSA-N- Molecular formula
- C11H12BrN3O
- Average molar mass
- 282.14 g/mol
- Monoisotopic mass
- 281.01637
Names & identifiers
- Preferred name
- 4-(4-Bromophenyl)-2-isopropyl-2,4-dihydro-3H-1,2,4-triazol-3-one
- IUPAC
- 4-(4-bromophenyl)-2-propan-2-yl-1,2,4-triazol-3-one
- English name
- 4-(4-Bromophenyl)-2-isopropyl-2,4-dihydro-3H-1,2,4-triazol-3-one
- Molecular formula
- C11H12BrN3O
- Molecular weight
- 282.14
Names & synonyms
864932-42-34-(4-Bromophenyl)-2-isopropyl-2,4-dihydro-3H-1,2,4-triazol-3-one4-(4-Bromophenyl)-1-isopropyl-1H-1,2,4-triazol-5(4H)-one4-(4-bromophenyl)-2-propan-2-yl-1,2,4-triazol-3-oneSCHEMBL13114756FENHGEUSVDWGFE-UHFFFAOYSA-NMFCD180745383H-1,2,4-Triazol-3-one, 4-(4-bromophenyl)-2,4-dihydro-2-(1-methylethyl)-
Database identifiers
- CAS
864932-42-3- PubChem CID
- 57592961
Properties
Computed structural propertiesFilling in
- XLogP
- 2.6
- Topological polar surface area
- 35.9 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 2
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 298
Physicochemical properties
- Boiling point
- 341.3 · 341.3±44.0 °C(Predicted)
- Density
- 1.5 · 1.50±0.1 g/cm3(Predicted)
- pka
- 2.69 · 2.69±0.20(Predicted)
- HS Code
- 2933998090 · 2933998090
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
- hs_code
- 2933998090
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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