(E)-3-[5-(4-bromophenyl)furan-2-yl]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)prop-2-enenitrile

Formula:C20H17N4OBr Mutagenic:high Tumorigenic:high Reproductive Effective:none (E)-3-[5-(4-bromophenyl)furan-2-yl]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)prop-2-enenitrile is a drug-like molecule.

MolName	(E)-3-[5-(4-bromophenyl)furan-2-yl]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)prop-2-enenitrile
MolecularFormula	C20H17N4OBr
Smiles	N#C/C(/c1nnc2n1CCCCC2)=C\c1ccc(-c(cc2)ccc2Br)o1
InChI	InChI=1S/C20H17BrN4O/c21-16-7-5-14(6-8-16)18-10-9-17(26-18)12-15(13-22)20-24-23-19-4-2-1-3-11-25(19)20/h5-10,12H,1-4,11H2
InChIK	PJUJDOKQPQLDMC-UHFFFAOYSA-N
TotalMolweight	409.286
Molweight	409.286
MonoisotopicMass	408.058572
CLogP	4.5756
CLogS	-3.968
H Acceptors	5
TotalSurfaceArea	289.54
Relative PSA	0.19507
PolarSurfaceArea	67.64
Druglikeness	-6.7491
Mutagenic	high
Tumorigenic	high
Reproductive Effective	none
Irritant	none
Nasty Functions
Shape Index	0.57692
Fragments	1
Non HAtoms	26
NonCHAtoms	6
Electronegative Atoms	6
Rotatable Bond	3
Rings Closures	4
Small Rings	4
Aromatic Rings	3
Aromatic Atoms	16
Sp3Atoms	5
Symmetricatoms	2
Aromatic Nitrogens	3
StereoCon

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1 - (E)-3-[5-(4-bromophenyl)furan-2-yl]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)prop-2-enenitrile | 2 - (E)-3-[5-(4-bromophenyl)furan-2-yl]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)prop-2-enenitrile

Request More Details | (E)-3-[5-(4-bromophenyl)furan-2-yl]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)prop-2-enenitrile

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