(E)-3-[5-bromo-2-(difluoromethoxy)phenyl]-2-(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)prop-2-enenitrile

Formula:C22H18N5O2BrF2 Mutagenic:high Tumorigenic:none Reproductive Effective:low (E)-3-[5-bromo-2-(difluoromethoxy)phenyl]-2-(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)prop-2-enenitrile is not a drug-like molecule.

MolName	(E)-3-[5-bromo-2-(difluoromethoxy)phenyl]-2-(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)prop-2-enenitrile
MolecularFormula	C22H18N5O2BrF2
Smiles	N#C/C(/c(n1-c2ccccc2)nnc1N1CCOCC1)=C\c(cc(cc1)Br)c1OC(F)F
InChI	InChI=1S/C22H18BrF2N5O2/c23-17-6-7-19(32-21(24)25)15(13-17)12-16(14-26)20-27-28-22(29-8-10-31-11-9-29)30(20)18-4-2-1-3-5-18/h1-7,12-13,21H,8-11H2
InChIK	OGOCJNXALNSMIS-UHFFFAOYSA-N
TotalMolweight	502.318
Molweight	502.318
MonoisotopicMass	501.061192
CLogP	3.3875
CLogS	-6.982
H Acceptors	7
TotalSurfaceArea	341.59
Relative PSA	0.19298
PolarSurfaceArea	76.2
Druglikeness	-5.6404
Mutagenic	high
Tumorigenic	none
Reproductive Effective	low
Irritant	none
Nasty Functions
Shape Index	0.4375
Fragments	1
Non HAtoms	32
NonCHAtoms	10
Electronegative Atoms	10
Rotatable Bond	6
Rings Closures	4
Small Rings	4
Aromatic Rings	3
Aromatic Atoms	17
Sp3Atoms	7
Symmetricatoms	5
Aromatic Nitrogens	3
StereoCon

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1 - (E)-3-[5-bromo-2-(difluoromethoxy)phenyl]-2-(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)prop-2-enenitrile | 2 - (E)-3-[5-bromo-2-(difluoromethoxy)phenyl]-2-(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)prop-2-enenitrile

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