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

Formula:C26H26N8 Mutagenic:none Tumorigenic:none Reproductive Effective:none (E)-3-[4-[(E)-2-cyano-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethenyl]phenyl]-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-[4-[(E)-2-cyano-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethenyl]phenyl]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)prop-2-enenitrile
MolecularFormulaC26H26N8
SmilesN#C/C(/c1nnc2n1CCCCC2)=C\c1ccc(/C=C(/c2nnc3n2CCCCC3)\C#N)cc1
InChIInChI=1S/C26H26N8/c27-17-21(25-31-29-23-7-3-1-5-13-33(23)25)15-19-9-11-20(12-10-19)16-22(18-28)26-32-30-24-8-4-2-6-14-34(24)26/h9-12,15-16H,1-8,13-14H2
InChIKSLRHIDIWLYJMLW-UHFFFAOYSA-N
TotalMolweight450.548
Molweight450.548
MonoisotopicMass450.228042
CLogP4.1634
CLogS-1.732
H Acceptors8
TotalSurfaceArea369.66
Relative PSA0.22924
PolarSurfaceArea109
Druglikeness-5.7925
Mutagenicnone
Tumorigenicnone
Reproductive Effectivenone
Irritantnone
Nasty Functions
Shape Index0.52941
Fragments1
Non HAtoms34
NonCHAtoms8
Electronegative Atoms8
Rotatable Bond4
Rings Closures5
Small Rings5
Aromatic Rings3
Aromatic Atoms16
Sp3Atoms10
Symmetricatoms18
Aromatic Nitrogens6
StereoCon

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


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