5-(Methylthio)-8-(3-(trifluoromethyl)phenyl)-3H,6H-1,4,5a,8a-tetraazaacenaphthylen-3-one

HCID 9885399

Basic information

Standard SMILES
CSc1nc(=O)c2cnn3c2n1CC=C3c1cccc(C(F)(F)F)c1
InChIKey
NKSUHGWUDGKGKC-UHFFFAOYSA-N
Molecular formula
C16H11F3N4OS
Average molar mass
364.3 g/mol

Names & identifiers

Preferred name
5-(Methylthio)-8-(3-(trifluoromethyl)phenyl)-3H,6H-1,4,5a,8a-tetraazaacenaphthylen-3-one
IUPAC
7-methylsulfanyl-11-[3-(trifluoromethyl)phenyl]-1,2,6,8-tetrazatricyclo[6.3.1.04,12]dodeca-2,4(12),6,10-tetraen-5-one

Names & synonyms

5-(Methylthio)-8-(3-(trifluoromethyl)phenyl)-3H,6H-1,4,5a,8a-tetraazaacenaphthylen-3-one5-(Methylthio)-8-[3-(trifluoromethyl)phenyl]-3H,6H-1,4,5a,8a-tetraazaacenaphthylen-3-oneSCHEMBL8339617

Database identifiers

PubChem CID
9885399

Properties

Computed structural properties

XLogP
3.1
Topological polar surface area
75.8 Ų
Hydrogen bond donors
0
Hydrogen bond acceptors
6
Rotatable bonds
2
Heavy atoms
25

Related reactions

9 records

Linked notes

Loading…