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

Formula:C16H12N6O2S Mutagenic:high Tumorigenic:none Reproductive Effective:high 4-[(Z)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione is a drug-like molecule.

MolName	4-[(Z)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione
MolecularFormula	C16H12N6O2S
Smiles	[O-][N+](c1c(/C=C/C=N\N(C(c2cnccc2)=NN2)C2=S)cccc1)=O
InChI	InChI=1S/C16H12N6O2S/c23-22(24)14-8-2-1-5-12(14)6-4-10-18-21-15(19-20-16(21)25)13-7-3-9-17-11-13/h1-11H,(H,20,25)
InChIK	RULDDBMMCNMDEH-UHFFFAOYSA-N
TotalMolweight	352.377
Molweight	352.377
MonoisotopicMass	352.074244
CLogP	1.3908
CLogS	-4.408
H Acceptors	8
H Donors	1
TotalSurfaceArea	270.65
Relative PSA	0.3969
PolarSurfaceArea	130.79
Druglikeness	-1.5429
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	9
Electronegative Atoms	9
Rotatable Bond	5
Rings Closures	3
Small Rings	3
Aromatic Rings	2
Aromatic Atoms	12
Sp3Atoms	2
Aromatic Nitrogens	1
AcidicOxygens	1
StereoCon

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