Menu

1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(3,4-dihydro-2H-quinolin-1-ylmethyl)-N-[(Z)-[4-(trifluoromethyl)phenyl]methylideneamino]triazole-4-carboxamide

Formula:C23H20N9O2F3 Mutagenic:none Tumorigenic:none Reproductive Effective:none 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(3,4-dihydro-2H-quinolin-1-ylmethyl)-N-[(Z)-[4-(trifluoromethyl)phenyl]methylideneamino]triazole-4-carboxamide is not a drug-like molecule.
MolName1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(3,4-dihydro-2H-quinolin-1-ylmethyl)-N-[(Z)-[4-(trifluoromethyl)phenyl]methylideneamino]triazole-4-carboxamide
MolecularFormulaC23H20N9O2F3
SmilesNc1nonc1-n1nnc(C(N/N=C\c2ccc(C(F)(F)F)cc2)=O)c1CN(CCC1)c2c1cccc2
InChIInChI=1S/C23H20F3N9O2/c24-23(25,26)16-9-7-14(8-10-16)12-28-30-22(36)19-18(35(33-29-19)21-20(27)31-37-32-21)13-34-11-3-5-15-4-1-2-6-17(15)34/h1-2,4,6-10,12H,3,5,11,13H2,(H2,27,31)(H,30,36)
InChIKJIZUDVXBWSPSHA-UHFFFAOYSA-N
TotalMolweight511.467
Molweight511.467
MonoisotopicMass511.169205
CLogP4.3916
CLogS-4.208
H Acceptors11
H Donors2
TotalSurfaceArea370.26
Relative PSA0.32326
PolarSurfaceArea140.35
Druglikeness-4.7052
Mutagenicnone
Tumorigenicnone
Reproductive Effectivenone
Irritantnone
Nasty Functionsacyl-hydrazone; imine/hydrazone of aldehyde
Shape Index0.48649
Fragments1
Non HAtoms37
NonCHAtoms14
Electronegative Atoms14
Rotatable Bond7
Rings Closures5
Small Rings5
Aromatic Rings4
Aromatic Atoms22
Sp3Atoms6
Symmetricatoms4
Amines1
Aromatic Amines1
Aromatic Nitrogens5
StereoCon

Request More Details | 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(3,4-dihydro-2H-quinolin-1-ylmethyl)-N-[(Z)-[4-(trifluoromethyl)phenyl]methylideneamino]triazole-4-carboxamide


SKU Product Name Product Unit Qty Supplier Email
User Name
User Email
Additional Comments