Ergoline, 2-chloro-6-methyl-8-(1H-1,2,4-triazol-1-ylmethyl)-, (8-alpha)-
Basic information
- CAS
162070-36-2- Standard SMILES
CN1C[C@@H](Cn2cncn2)CC2c3cccc4[nH]c(Cl)c(c34)C[C@H]21- InChIKey
BIVXBRXQKABKCJ-VKCPWKDNSA-N- Molecular formula
- C18H20ClN5
- Average molar mass
- 341.8 g/mol
- Monoisotopic mass
- 341.1407234
Names & identifiers
- Preferred name
- Ergoline, 2-chloro-6-methyl-8-(1H-1,2,4-triazol-1-ylmethyl)-, (8-alpha)-
- IUPAC
- (6aR,9S)-5-chloro-7-methyl-9-(1,2,4-triazol-1-ylmethyl)-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline
Names & synonyms
Ergoline, 2-chloro-6-methyl-8-(1H-1,2,4-triazol-1-ylmethyl)-, (8-alpha)-162070-36-2RefChem:1084176(5R,8S,10R)-2-Chloro-6-methyl-8-(1,2,4-triazol-1-ylmethyl)ergoline2-Chloro-6-methyl-8-alpha-(1H-1,2,4-triazol-1-ylmethyl)ergoline
Database identifiers
- CAS
162070-36-2- PubChem CID
- 3074809
Properties
Computed structural properties
- XLogP
- 3.3
- Topological polar surface area
- 49.7 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 2
- Heavy atoms
- 24
- Formal charge
- 0
- Complexity
- 476
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…