3-cyclohexyl-4-[(Z)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]-1H-1,2,4-triazole-5-thione

Formula:C17H19N5O2S Mutagenic:high Tumorigenic:none Reproductive Effective:high 3-cyclohexyl-4-[(Z)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]-1H-1,2,4-triazole-5-thione is a drug-like molecule.

MolName	3-cyclohexyl-4-[(Z)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]-1H-1,2,4-triazole-5-thione
MolecularFormula	C17H19N5O2S
Smiles	[O-][N+](c1c(/C=C/C=N\N(C(C2CCCCC2)=NN2)C2=S)cccc1)=O
InChI	InChI=1S/C17H19N5O2S/c23-22(24)15-11-5-4-7-13(15)10-6-12-18-21-16(19-20-17(21)25)14-8-2-1-3-9-14/h4-7,10-12,14H,1-3,8-9H2,(H,20,25)
InChIK	BKFGYZNDBKPIBJ-UHFFFAOYSA-N
TotalMolweight	357.437
Molweight	357.437
MonoisotopicMass	357.125945
CLogP	2.3173
CLogS	-5.359
H Acceptors	7
H Donors	1
TotalSurfaceArea	279.93
Relative PSA	0.34455
PolarSurfaceArea	117.9
Druglikeness	-6.2932
Mutagenic	high
Tumorigenic	none
Reproductive Effective	high
Irritant	none
Nasty Functions	aromatic nitro; imine/hydrazone of aldehyde; thio-amide/urea
Shape Index	0.56
Fragments	1
Non HAtoms	25
NonCHAtoms	8
Electronegative Atoms	8
Rotatable Bond	5
Rings Closures	3
Small Rings	3
Aromatic Rings	1
Aromatic Atoms	6
Sp3Atoms	8
Symmetricatoms	2
AcidicOxygens	1
StereoCon

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1 - 3-cyclohexyl-4-[(Z)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]-1H-1,2,4-triazole-5-thione | 2 - 3-cyclohexyl-4-[(Z)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]-1H-1,2,4-triazole-5-thione

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