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

Formula:C16H12N4S2 Mutagenic:none Tumorigenic:none Reproductive Effective:none 3-benzyl-6-[(E)-2-thiophen-2-ylethenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is a drug-like molecule.

MolName	3-benzyl-6-[(E)-2-thiophen-2-ylethenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
MolecularFormula	C16H12N4S2
Smiles	C(c1nnc2sc(/C=C/c3cccs3)nn12)c1ccccc1
InChI	InChI=1S/C16H12N4S2/c1-2-5-12(6-3-1)11-14-17-18-16-20(14)19-15(22-16)9-8-13-7-4-10-21-13/h1-10H,11H2
InChIK	FVAXDRCPEWICMN-UHFFFAOYSA-N
TotalMolweight	324.431
Molweight	324.431
MonoisotopicMass	324.050336
CLogP	3.1283
CLogS	-2.109
H Acceptors	4
TotalSurfaceArea	246.45
Relative PSA	0.33102
PolarSurfaceArea	99.56
Druglikeness	4.2883
Mutagenic	none
Tumorigenic	none
Reproductive Effective	none
Irritant	none
Nasty Functions
Shape Index	0.63636
Fragments	1
Non HAtoms	22
NonCHAtoms	6
Electronegative Atoms	6
Rotatable Bond	4
Rings Closures	4
Small Rings	4
Aromatic Rings	4
Aromatic Atoms	19
Sp3Atoms	1
Symmetricatoms	2
Aromatic Nitrogens	4
StereoCon

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1 - 3-benzyl-6-[(E)-2-thiophen-2-ylethenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole | 2 - 3-benzyl-6-[(E)-2-thiophen-2-ylethenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

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