Basic information
- CAS
58950-34-8- Standard SMILES
ClC(Cl)(Cl)C1=NCc2nnn(Cc3ccccc3)c2N1- InChIKey
XGBHYWKRLBPQIB-UHFFFAOYSA-N- Molecular formula
- C12H10Cl3N5
- Average molar mass
- 330.6 g/mol
- Monoisotopic mass
- 329.000178
Names & identifiers
- Preferred name
- 3H-1,2,3-Triazolo[4,5-d]pyrimidine, 4,7-dihydro-3-(phenylmethyl)-5-(trichloromethyl)-
- IUPAC
- 3-benzyl-5-(trichloromethyl)-4,7-dihydrotriazolo[4,5-d]pyrimidine
Names & synonyms
MLS00338946058950-34-8NSC281307CHEMBL4296863DTXSID80423233NSC-2813073H-1,2,3-Triazolo[4,5-d]pyrimidine, 4,7-dihydro-3-(phenylmethyl)-5-(trichloromethyl)-SMR002049113DS-0141963-Benzyl-5-(trichloromethyl)-3,7-dihydro-2H-[1,2,3]triazolo[4,5-d]pyrimidine3H-1,3-Triazolo[4,5-d]pyrimidine, 4,7-dihydro-3-(phenylmethyl)-5-(trichloromethyl)-3H-1,2,3-TRIAZOLO[4,5-D]PYRIMIDINE,4,7-DIHYDRO-3-(PHENYLMETHYL)-5-(TRICHLOROMETHYL)-
Database identifiers
- CAS
58950-34-8- PubChem CID
- 322902
- DTXSID
DTXSID80423233- ChEMBL
CHEMBL4296863
Properties
Computed structural properties
- XLogP
- 2.3
- Topological polar surface area
- 55.1 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 2
- Heavy atoms
- 20
- Formal charge
- 0
- Complexity
- 378
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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