Basic information
- CAS
860785-25-7- Standard SMILES
Cc1nn(Cc2ccccc2)c(=O)n1-c1ccc(C(C)C)cc1- InChIKey
HUDNHCJVVJSZCO-UHFFFAOYSA-N- Molecular formula
- C19H21N3O
- Average molar mass
- 307.4 g/mol
- Monoisotopic mass
- 307.1684623
Names & identifiers
- Preferred name
- 2-benzyl-4-(4-isopropylphenyl)-5-methyl-2,4-dihydro-3H-1,2,4-triazol-3-one
- IUPAC
- 2-benzyl-5-methyl-4-(4-propan-2-ylphenyl)-1,2,4-triazol-3-one
- English name
- 2-BENZYL-4-(4-ISOPROPYLPHENYL)-5-METHYL-2,4-DIHYDRO-3H-1,2,4-TRIAZOL-3-ONE
- Molecular formula
- C19H21N3O
- Molecular weight
- 307.39
Names & synonyms
860785-25-71-benzyl-3-methyl-4-[4-(propan-2-yl)phenyl]-4,5-dihydro-1H-1,2,4-triazol-5-one2-benzyl-4-(4-isopropylphenyl)-5-methyl-2,4-dihydro-3H-1,2,4-triazol-3-one2-benzyl-5-methyl-4-(4-propan-2-ylphenyl)-1,2,4-triazol-3-oneAKOS00508144212T-08673H-1,2,4-Triazol-3-one, 2,4-dihydro-5-methyl-4-[4-(1-methylethyl)phenyl]-2-(phenylmethyl)-
Database identifiers
- CAS
860785-25-7- PubChem CID
- 3617287
Properties
Computed structural properties
- XLogP
- 3.7
- Topological polar surface area
- 35.9 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 4
- Heavy atoms
- 23
- Formal charge
- 0
- Complexity
- 446
Physicochemical properties
- Boiling point
- 431.5 · 431.5±48.0 °C(Predicted)
- Density
- 1.12 · 1.12±0.1 g/cm3(Predicted)
- pka
- 4.43 · 4.43±0.20(Predicted)
Chemistry & industry
Suppliers3 total
Ryan Scientific, Inc.[email protected]
Key Organics Ltd.[email protected]
BIONET-INTER[email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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