(E)-3-(2-iodophenyl)-2-(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)prop-2-enenitrile

Formula:C21H18N5OI Mutagenic:none Tumorigenic:none Reproductive Effective:low (E)-3-(2-iodophenyl)-2-(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)prop-2-enenitrile is a drug-like molecule.

MolName	(E)-3-(2-iodophenyl)-2-(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)prop-2-enenitrile
MolecularFormula	C21H18N5OI
Smiles	N#C/C(/c(n1-c2ccccc2)nnc1N1CCOCC1)=C\c(cccc1)c1I
InChI	InChI=1S/C21H18IN5O/c22-19-9-5-4-6-16(19)14-17(15-23)20-24-25-21(26-10-12-28-13-11-26)27(20)18-7-2-1-3-8-18/h1-9,14H,10-13H2
InChIK	CAYSEJLJFIPVBL-UHFFFAOYSA-N
TotalMolweight	483.308
Molweight	483.308
MonoisotopicMass	483.055608
CLogP	2.93
CLogS	-6.542
H Acceptors	6
TotalSurfaceArea	314.04
Relative PSA	0.17807
PolarSurfaceArea	66.97
Druglikeness	-0.62167
Mutagenic	none
Tumorigenic	none
Reproductive Effective	low
Irritant	none
Nasty Functions
Shape Index	0.46429
Fragments	1
Non HAtoms	28
NonCHAtoms	7
Electronegative Atoms	7
Rotatable Bond	4
Rings Closures	4
Small Rings	4
Aromatic Rings	3
Aromatic Atoms	17
Sp3Atoms	5
Symmetricatoms	4
Aromatic Nitrogens	3
StereoCon

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