1-Piperazineethanol, I+/--(2,4-dichlorophenyl)-I(2)-methyl-4-(4-nitrophenyl)-I+/--(1H-1,2,4-triazol-1-ylmethyl)-, (I+/-R,I(2)R)-rel-
Basic information
- CAS
1332584-38-9- Standard SMILES
C[C@@H](N1CCN(c2ccc([N+](=O)[O-])cc2)CC1)[C@](O)(Cn1cncn1)c1ccc(Cl)cc1Cl- InChIKey
GIKHAUUHGYMBDN-OPAMFIHVSA-N- Molecular formula
- C22H24Cl2N6O3
- Average molar mass
- 491.4 g/mol
- Monoisotopic mass
- 490.128694
Names & identifiers
- Preferred name
- 1-Piperazineethanol, I+/--(2,4-dichlorophenyl)-I(2)-methyl-4-(4-nitrophenyl)-I+/--(1H-1,2,4-triazol-1-ylmethyl)-, (I+/-R,I(2)R)-rel-
- IUPAC
- (2R,3R)-2-(2,4-dichlorophenyl)-3-[4-(4-nitrophenyl)piperazin-1-yl]-1-(1,2,4-triazol-1-yl)butan-2-ol
Names & synonyms
DTXSID8011058671-Piperazineethanol, I+/--(2,4-dichlorophenyl)-I(2)-methyl-4-(4-nitrophenyl)-I+/--(1H-1,2,4-triazol-1-ylmethyl)-, (I+/-R,I(2)R)-rel-1332584-38-9
Database identifiers
- CAS
1332584-38-9- PubChem CID
- 165367153
- DTXSID
DTXSID801105867
Properties
Computed structural properties
- XLogP
- 3.8
- Topological polar surface area
- 103 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 6
- Heavy atoms
- 33
- Formal charge
- 0
- Complexity
- 657
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Compound notes
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