3-(naphthalen-1-ylmethyl)-4-[(Z)-(3-nitro-4-pyrimidin-2-ylsulfanylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione

Formula:C24H17N7O2S2 Mutagenic:high Tumorigenic:high Reproductive Effective:high 3-(naphthalen-1-ylmethyl)-4-[(Z)-(3-nitro-4-pyrimidin-2-ylsulfanylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione is a drug-like molecule.

MolName	3-(naphthalen-1-ylmethyl)-4-[(Z)-(3-nitro-4-pyrimidin-2-ylsulfanylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
MolecularFormula	C24H17N7O2S2
Smiles	[O-][N+](c(cc(/C=N\N(C(Cc1cccc2ccccc12)=NN1)C1=S)cc1)c1Sc1ncccn1)=O
InChI	InChI=1S/C24H17N7O2S2/c32-31(33)20-13-16(9-10-21(20)35-23-25-11-4-12-26-23)15-27-30-22(28-29-24(30)34)14-18-7-3-6-17-5-1-2-8-19(17)18/h1-13,15H,14H2,(H,29,34)
InChIK	JWCMKYOYWLDSEJ-UHFFFAOYSA-N
TotalMolweight	499.578
Molweight	499.578
MonoisotopicMass	499.088513
CLogP	4.0912
CLogS	-7.033
H Acceptors	9
H Donors	1
TotalSurfaceArea	368.52
Relative PSA	0.36872
PolarSurfaceArea	168.98
Druglikeness	-1.2366
Mutagenic	high
Tumorigenic	high
Reproductive Effective	high
Irritant	none
Nasty Functions	aromatic nitro; imine/hydrazone of aldehyde; thio-amide/urea
Shape Index	0.54286
Fragments	1
Non HAtoms	35
NonCHAtoms	11
Electronegative Atoms	11
Rotatable Bond	7
Rings Closures	5
Small Rings	5
Aromatic Rings	4
Aromatic Atoms	22
Sp3Atoms	4
Symmetricatoms	2
Aromatic Nitrogens	2
AcidicOxygens	1
StereoCon

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1 - 3-(naphthalen-1-ylmethyl)-4-[(Z)-(3-nitro-4-pyrimidin-2-ylsulfanylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione | 2 - 3-(naphthalen-1-ylmethyl)-4-[(Z)-(3-nitro-4-pyrimidin-2-ylsulfanylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione

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