4-[(Z)-(3-nitrophenyl)methylideneamino]-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione

Formula:C13H9N5O2S2 Mutagenic:high Tumorigenic:none Reproductive Effective:high 4-[(Z)-(3-nitrophenyl)methylideneamino]-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione is a drug-like molecule.

MolName	4-[(Z)-(3-nitrophenyl)methylideneamino]-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione
MolecularFormula	C13H9N5O2S2
Smiles	[O-][N+](c1cccc(/C=N\N(C(c2cccs2)=NN2)C2=S)c1)=O
InChI	InChI=1S/C13H9N5O2S2/c19-18(20)10-4-1-3-9(7-10)8-14-17-12(15-16-13(17)21)11-5-2-6-22-11/h1-8H,(H,16,21)
InChIK	TZATXLFKOOWMKD-UHFFFAOYSA-N
TotalMolweight	331.379
Molweight	331.379
MonoisotopicMass	331.019765
CLogP	2.24
CLogS	-4.921
H Acceptors	7
H Donors	1
TotalSurfaceArea	241.33
Relative PSA	0.48403
PolarSurfaceArea	146.14
Druglikeness	0.17
Mutagenic	high
Tumorigenic	none
Reproductive Effective	high
Irritant	none
Nasty Functions	aromatic nitro; imine/hydrazone of aldehyde; thio-amide/urea
Shape Index	0.54545
Fragments	1
Non HAtoms	22
NonCHAtoms	9
Electronegative Atoms	9
Rotatable Bond	4
Rings Closures	3
Small Rings	3
Aromatic Rings	2
Aromatic Atoms	11
Sp3Atoms	2
AcidicOxygens	1
StereoCon

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