Basic information
- CAS
1251000-70-0- Standard SMILES
CC(C)(C)OC(=O)N1Cc2cnc(Cl)nc2-n2ncnc2C1- InChIKey
KVGHQTWXFIKPCH-UHFFFAOYSA-N- Molecular formula
- C13H15ClN6O2
- Average molar mass
- 322.75 g/mol
- Monoisotopic mass
- 322.0945014
Names & identifiers
- Preferred name
- 4H-Pyrimido[5,4-f][1,2,4]triazolo[1,5-a][1,4]diazepine-5(6H)-carboxylic acid, 9-chloro-, 1,1-dimethylethyl ester
- IUPAC
- tert-butyl 13-chloro-2,3,5,8,12,14-hexazatricyclo[8.4.0.02,6]tetradeca-1(14),3,5,10,12-pentaene-8-carboxylate
Names & synonyms
DTXSID8011077201251000-70-04H-Pyrimido[5,4-f][1,2,4]triazolo[1,5-a][1,4]diazepine-5(6H)-carboxylic acid, 9-chloro-, 1,1-dimethylethyl ester
Database identifiers
- CAS
1251000-70-0- PubChem CID
- 165367342
- DTXSID
DTXSID801107720
Properties
Computed structural properties
- XLogP
- 1.5
- Topological polar surface area
- 86 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 2
- Heavy atoms
- 22
- Formal charge
- 0
- Complexity
- 431
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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