3-(4-nitrophenyl)-6-[(E)-2-phenylethenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

Formula:C17H11N5O2S Mutagenic:none Tumorigenic:none Reproductive Effective:none 3-(4-nitrophenyl)-6-[(E)-2-phenylethenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is a drug-like molecule.

MolName	3-(4-nitrophenyl)-6-[(E)-2-phenylethenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
MolecularFormula	C17H11N5O2S
Smiles	[O-][N+](c(cc1)ccc1-c1nnc2sc(/C=C/c3ccccc3)nn12)=O
InChI	InChI=1S/C17H11N5O2S/c23-22(24)14-9-7-13(8-10-14)16-18-19-17-21(16)20-15(25-17)11-6-12-4-2-1-3-5-12/h1-11H
InChIK	BXXXKMNWVANAHP-UHFFFAOYSA-N
TotalMolweight	349.373
Molweight	349.373
MonoisotopicMass	349.063345
CLogP	2.2777
CLogS	-3.709
H Acceptors	7
TotalSurfaceArea	260.42
Relative PSA	0.35189
PolarSurfaceArea	117.14
Druglikeness	-1.7579
Mutagenic	none
Tumorigenic	none
Reproductive Effective	none
Irritant	none
Nasty Functions	aromatic nitro
Shape Index	0.64
Fragments	1
Non HAtoms	25
NonCHAtoms	8
Electronegative Atoms	8
Rotatable Bond	4
Rings Closures	4
Small Rings	4
Aromatic Rings	4
Aromatic Atoms	20
Sp3Atoms	1
Symmetricatoms	4
Aromatic Nitrogens	4
AcidicOxygens	1
StereoCon

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