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

Formula:C18H13N5O2S Mutagenic:none Tumorigenic:none Reproductive Effective:none 3-benzyl-6-[(E)-2-(4-nitrophenyl)ethenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is a drug-like molecule.

MolName	3-benzyl-6-[(E)-2-(4-nitrophenyl)ethenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
MolecularFormula	C18H13N5O2S
Smiles	[O-][N+](c1ccc(/C=C/c(s2)nn3c2nnc3Cc2ccccc2)cc1)=O
InChI	InChI=1S/C18H13N5O2S/c24-23(25)15-9-6-13(7-10-15)8-11-17-21-22-16(19-20-18(22)26-17)12-14-4-2-1-3-5-14/h1-11H,12H2
InChIK	ZTCSQKMMLJJVDZ-UHFFFAOYSA-N
TotalMolweight	363.4
Molweight	363.4
MonoisotopicMass	363.078995
CLogP	2.3401
CLogS	-2.559
H Acceptors	7
TotalSurfaceArea	274.18
Relative PSA	0.33423
PolarSurfaceArea	117.14
Druglikeness	-1.6609
Mutagenic	none
Tumorigenic	none
Reproductive Effective	none
Irritant	none
Nasty Functions	aromatic nitro
Shape Index	0.65385
Fragments	1
Non HAtoms	26
NonCHAtoms	8
Electronegative Atoms	8
Rotatable Bond	5
Rings Closures	4
Small Rings	4
Aromatic Rings	4
Aromatic Atoms	20
Sp3Atoms	2
Symmetricatoms	4
Aromatic Nitrogens	4
AcidicOxygens	1
StereoCon

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