3-(2,4-dichlorophenyl)-4-[(Z)-(3-nitro-4-pyrrolidin-1-ylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione

Formula:C19H16N6O2Cl2S Mutagenic:high Tumorigenic:none Reproductive Effective:high 3-(2,4-dichlorophenyl)-4-[(Z)-(3-nitro-4-pyrrolidin-1-ylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione is a drug-like molecule.

MolName	3-(2,4-dichlorophenyl)-4-[(Z)-(3-nitro-4-pyrrolidin-1-ylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
MolecularFormula	C19H16N6O2Cl2S
Smiles	[O-][N+](c(cc(/C=N\N(C(c(ccc(Cl)c1)c1Cl)=NN1)C1=S)cc1)c1N1CCCC1)=O
InChI	InChI=1S/C19H16Cl2N6O2S/c20-13-4-5-14(15(21)10-13)18-23-24-19(30)26(18)22-11-12-3-6-16(17(9-12)27(28)29)25-7-1-2-8-25/h3-6,9-11H,1-2,7-8H2,(H,24,30)
InChIK	RDEYRYRIRBZOEY-UHFFFAOYSA-N
TotalMolweight	463.348
Molweight	463.348
MonoisotopicMass	462.043248
CLogP	4.0764
CLogS	-7.105
H Acceptors	8
H Donors	1
TotalSurfaceArea	328.07
Relative PSA	0.30481
PolarSurfaceArea	121.14
Druglikeness	-0.22754
Mutagenic	high
Tumorigenic	none
Reproductive Effective	high
Irritant	none
Nasty Functions	aromatic nitro; imine/hydrazone of aldehyde; thio-amide/urea
Shape Index	0.53333
Fragments	1
Non HAtoms	30
NonCHAtoms	11
Electronegative Atoms	11
Rotatable Bond	5
Rings Closures	4
Small Rings	4
Aromatic Rings	2
Aromatic Atoms	12
Sp3Atoms	7
Symmetricatoms	2
Amines	1
Aromatic Amines	1
AcidicOxygens	1
StereoCon

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1 - 3-(2,4-dichlorophenyl)-4-[(Z)-(3-nitro-4-pyrrolidin-1-ylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione | 2 - 3-(2,4-dichlorophenyl)-4-[(Z)-(3-nitro-4-pyrrolidin-1-ylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione

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