2-[5-[(E)-2-cyano-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethenyl]furan-2-yl]benzonitrile

Formula:C21H17N5O Mutagenic:high Tumorigenic:high Reproductive Effective:none 2-[5-[(E)-2-cyano-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethenyl]furan-2-yl]benzonitrile is a drug-like molecule.

MolName	2-[5-[(E)-2-cyano-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethenyl]furan-2-yl]benzonitrile
MolecularFormula	C21H17N5O
Smiles	N#C/C(/c1nnc2n1CCCCC2)=C\c1ccc(-c(cccc2)c2C#N)o1
InChI	InChI=1S/C21H17N5O/c22-13-15-6-3-4-7-18(15)19-10-9-17(27-19)12-16(14-23)21-25-24-20-8-2-1-5-11-26(20)21/h3-4,6-7,9-10,12H,1-2,5,8,11H2
InChIK	CCXMAPFADLDDSO-UHFFFAOYSA-N
TotalMolweight	355.4
Molweight	355.4
MonoisotopicMass	355.14331
CLogP	3.686
CLogS	-3.907
H Acceptors	6
TotalSurfaceArea	292.62
Relative PSA	0.23935
PolarSurfaceArea	91.43
Druglikeness	-4.9591
Mutagenic	high
Tumorigenic	high
Reproductive Effective	none
Irritant	none
Nasty Functions
Shape Index	0.51852
Fragments	1
Non HAtoms	27
NonCHAtoms	6
Electronegative Atoms	6
Rotatable Bond	3
Rings Closures	4
Small Rings	4
Aromatic Rings	3
Aromatic Atoms	16
Sp3Atoms	5
Aromatic Nitrogens	3
StereoCon

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

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