Basic information
- CAS
104519-27-9- Standard SMILES
CCCCc1c(C)nn(-c2nc3ccc(C)cc3s2)c1C- InChIKey
ANRBIQQTDUWXPI-UHFFFAOYSA-N- Molecular formula
- C17H21N3S
- Average molar mass
- 299.4 g/mol
- Monoisotopic mass
- 299.14561886
Names & identifiers
- Preferred name
- Benzothiazole, 2-(4-butyl-3,5-dimethyl-1H-pyrazol-1-yl)-6-methyl-
- IUPAC
- 2-(4-butyl-3,5-dimethylpyrazol-1-yl)-6-methyl-1,3-benzothiazole
Names & synonyms
BRN 5586593BENZOTHIAZOLE, 2-(4-BUTYL-3,5-DIMETHYL-1H-PYRAZOL-1-YL)-6-METHYL-104519-27-92-(4'-Butyl-3',5'-dimethylpyrazol-1'-yl)-6-methylbenzothiazoleDTXSID70146525RefChem:328193DTXCID80690162-(4-butyl-3,5-dimethyl-1h-pyrazol-1-yl)-6-methyl-1,3-benzothiazole
Database identifiers
- CAS
104519-27-9- PubChem CID
- 59865
- DTXSID
DTXSID70146525
Properties
Computed structural properties
- XLogP
- 5.7
- Topological polar surface area
- 59 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 4
- Heavy atoms
- 21
- Formal charge
- 0
- Complexity
- 351
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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