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

Formula:C17H11N5O2Cl2S Mutagenic:high Tumorigenic:none Reproductive Effective:high 3-(2,4-dichlorophenyl)-4-[(Z)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]-1H-1,2,4-triazole-5-thione is a drug-like molecule.

MolName	3-(2,4-dichlorophenyl)-4-[(Z)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]-1H-1,2,4-triazole-5-thione
MolecularFormula	C17H11N5O2Cl2S
Smiles	[O-][N+](c1c(/C=C/C=N\N(C(c(ccc(Cl)c2)c2Cl)=NN2)C2=S)cccc1)=O
InChI	InChI=1S/C17H11Cl2N5O2S/c18-12-7-8-13(14(19)10-12)16-21-22-17(27)23(16)20-9-3-5-11-4-1-2-6-15(11)24(25)26/h1-10H,(H,22,27)
InChIK	BXSIVYHASISTOX-UHFFFAOYSA-N
TotalMolweight	420.279
Molweight	420.279
MonoisotopicMass	419.001049
CLogP	3.6037
CLogS	-6.675
H Acceptors	7
H Donors	1
TotalSurfaceArea	302.73
Relative PSA	0.3186
PolarSurfaceArea	117.9
Druglikeness	-1.4918
Mutagenic	high
Tumorigenic	none
Reproductive Effective	high
Irritant	none
Nasty Functions	aromatic nitro; imine/hydrazone of aldehyde; thio-amide/urea
Shape Index	0.55556
Fragments	1
Non HAtoms	27
NonCHAtoms	10
Electronegative Atoms	10
Rotatable Bond	5
Rings Closures	3
Small Rings	3
Aromatic Rings	2
Aromatic Atoms	12
Sp3Atoms	2
AcidicOxygens	1
StereoCon

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

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