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

Formula:C16H11N4O2ClS Mutagenic:high Tumorigenic:none Reproductive Effective:high 2-[(Z)-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]benzoic acid is a drug-like molecule.

MolName	2-[(Z)-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]benzoic acid
MolecularFormula	C16H11N4O2ClS
Smiles	OC(c1c(/C=N\N(C(c(cc2)ccc2Cl)=NN2)C2=S)cccc1)=O
InChI	InChI=1S/C16H11ClN4O2S/c17-12-7-5-10(6-8-12)14-19-20-16(24)21(14)18-9-11-3-1-2-4-13(11)15(22)23/h1-9H,(H,20,24)(H,22,23)
InChIK	XKXNNGKOSDUTAA-UHFFFAOYSA-N
TotalMolweight	358.808
Molweight	358.808
MonoisotopicMass	358.029123
CLogP	3.3861
CLogS	-5.2
H Acceptors	6
H Donors	2
TotalSurfaceArea	261.24
Relative PSA	0.35282
PolarSurfaceArea	109.38
Druglikeness	3.4424
Mutagenic	high
Tumorigenic	none
Reproductive Effective	high
Irritant	none
Nasty Functions	imine/hydrazone of aldehyde; thio-amide/urea
Shape Index	0.54167
Fragments	1
Non HAtoms	24
NonCHAtoms	8
Electronegative Atoms	8
Rotatable Bond	4
Rings Closures	3
Small Rings	3
Aromatic Rings	2
Aromatic Atoms	12
Sp3Atoms	2
Symmetricatoms	2
AcidicOxygens	1
StereoCon

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