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

Formula:C16H10N4O2Cl2S Mutagenic:high Tumorigenic:none Reproductive Effective:high 4-[(Z)-[3-(2,4-dichlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]benzoic acid is a drug-like molecule.

MolName	4-[(Z)-[3-(2,4-dichlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]benzoic acid
MolecularFormula	C16H10N4O2Cl2S
Smiles	OC(c1ccc(/C=N\N(C(c(ccc(Cl)c2)c2Cl)=NN2)C2=S)cc1)=O
InChI	InChI=1S/C16H10Cl2N4O2S/c17-11-5-6-12(13(18)7-11)14-20-21-16(25)22(14)19-8-9-1-3-10(4-2-9)15(23)24/h1-8H,(H,21,25)(H,23,24)
InChIK	JMTJBFCFLDSNMF-UHFFFAOYSA-N
TotalMolweight	393.253
Molweight	393.253
MonoisotopicMass	391.99015
CLogP	3.9921
CLogS	-5.936
H Acceptors	6
H Donors	2
TotalSurfaceArea	276.66
Relative PSA	0.33315
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	0.6
Fragments	1
Non HAtoms	25
NonCHAtoms	9
Electronegative Atoms	9
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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