2-[(Z)-[5-sulfanylidene-3-(trifluoromethyl)-1H-1,2,4-triazol-4-yl]iminomethyl]benzoic acid

Formula:C11H7N4O2F3S Mutagenic:high Tumorigenic:none Reproductive Effective:high 2-[(Z)-[5-sulfanylidene-3-(trifluoromethyl)-1H-1,2,4-triazol-4-yl]iminomethyl]benzoic acid is a drug-like molecule.

MolName	2-[(Z)-[5-sulfanylidene-3-(trifluoromethyl)-1H-1,2,4-triazol-4-yl]iminomethyl]benzoic acid
MolecularFormula	C11H7N4O2F3S
Smiles	OC(c1c(/C=N\N(C(C(F)(F)F)=NN2)C2=S)cccc1)=O
InChI	InChI=1S/C11H7F3N4O2S/c12-11(13,14)9-16-17-10(21)18(9)15-5-6-3-1-2-4-7(6)8(19)20/h1-5H,(H,17,21)(H,19,20)
InChIK	MIYIRGYGJVVREI-UHFFFAOYSA-N
TotalMolweight	316.263
Molweight	316.263
MonoisotopicMass	316.02418
CLogP	1.8459
CLogS	-4.034
H Acceptors	6
H Donors	2
TotalSurfaceArea	215.52
Relative PSA	0.42766
PolarSurfaceArea	109.38
Druglikeness	-8.2994
Mutagenic	high
Tumorigenic	none
Reproductive Effective	high
Irritant	none
Nasty Functions	imine/hydrazone of aldehyde; thio-amide/urea
Shape Index	0.47619
Fragments	1
Non HAtoms	21
NonCHAtoms	10
Electronegative Atoms	10
Rotatable Bond	4
Rings Closures	2
Small Rings	2
Aromatic Rings	1
Aromatic Atoms	6
Sp3Atoms	3
Symmetricatoms	2
AcidicOxygens	1
StereoCon

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