Basic information
- CAS
442523-09-3- Standard SMILES
CSc1ccc(C2C(C#N)=C(N)N(c3ncn[nH]3)C3=C2C(=O)CC(C)(C)C3)cc1- InChIKey
OZTSYDPZMUSHPO-UHFFFAOYSA-N- Molecular formula
- C21H22N6OS
- Average molar mass
- 406.5 g/mol
- Monoisotopic mass
- 406.15758052
Names & identifiers
- Preferred name
- 2-amino-7,7-dimethyl-4-(4-methylsulfanylphenyl)-5-oxo-1-(1H-1,2,4-triazol-5-yl)-6,8-dihydro-4H-quinoline-3-carbonitrile
- IUPAC
- 2-amino-7,7-dimethyl-4-(4-methylsulfanylphenyl)-5-oxo-1-(1H-1,2,4-triazol-5-yl)-6,8-dihydro-4H-quinoline-3-carbonitrile
- English name
- 2-amino-7,7-dimethyl-4-[4-(methylsulfanyl)phenyl]-5-oxo-1-(1H-1,2,4-triazol-3-yl)-1,4,5,6,7,8-hexahydro-3-quinolinecarbonitrile
- Molecular formula
- C21H22N6OS
- Molecular weight
- 406.50398
Names & synonyms
2-AMINO-7,7-DIMETHYL-4-[4-(METHYLSULFANYL)PHENYL]-5-OXO-1-(1H-1,2,4-TRIAZOL-5-YL)-1,4,5,6,7,8-HEXAHYDRO-3-QUINOLINECARBONITRILEOprea1_789846MFCD03235755AKOS001639669AKOS0244126902-amino-7,7-dimethyl-4-(4-methylsulfanylphenyl)-5-oxo-1-(1H-1,2,4-triazol-5-yl)-6,8-dihydro-4H-quinoline-3-carbonitrileUNM000000628401AN-919/40736483SR-01000490410SR-01000490410-12-amino-7,7-dimethyl-4-[4-(methylsulfanyl)phenyl]-5-oxo-1-(1H-1,2,4-triazol-3-yl)-1,4,5,6,7,8-hexahydro-3-quinolinecarbonitrile
Database identifiers
- CAS
442523-09-3- PubChem CID
- 3636747
- EC Number
- 133-284-0
Properties
Computed structural properties
- XLogP
- 3.4
- Topological polar surface area
- 137 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 3
- Heavy atoms
- 29
- Formal charge
- 0
- Complexity
- 801
Chemistry & industry
Suppliers2 total
西格玛奥德里奇（上海）贸易有限公司21-20338288 · [email protected]
SPECS[email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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