3-(2-chlorophenyl)-4-[(Z)-2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino]-1H-1,2,4-triazole-5-thione

Formula:C17H13N4O2ClS Mutagenic:high Tumorigenic:none Reproductive Effective:high 3-(2-chlorophenyl)-4-[(Z)-2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino]-1H-1,2,4-triazole-5-thione is a drug-like molecule.

MolName	3-(2-chlorophenyl)-4-[(Z)-2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino]-1H-1,2,4-triazole-5-thione
MolecularFormula	C17H13N4O2ClS
Smiles	S=C(NN=C1c(cccc2)c2Cl)N1/N=C\c(cc1)cc2c1OCCO2
InChI	InChI=1S/C17H13ClN4O2S/c18-13-4-2-1-3-12(13)16-20-21-17(25)22(16)19-10-11-5-6-14-15(9-11)24-8-7-23-14/h1-6,9-10H,7-8H2,(H,21,25)
InChIK	SPZWEDWGVZHFLC-UHFFFAOYSA-N
TotalMolweight	372.835
Molweight	372.835
MonoisotopicMass	372.044773
CLogP	3.8798
CLogS	-5.369
H Acceptors	6
H Donors	1
TotalSurfaceArea	271.16
Relative PSA	0.31727
PolarSurfaceArea	90.54
Druglikeness	-3.651
Mutagenic	high
Tumorigenic	none
Reproductive Effective	high
Irritant	none
Nasty Functions	imine/hydrazone of aldehyde; thio-amide/urea
Shape Index	0.56
Fragments	1
Non HAtoms	25
NonCHAtoms	8
Electronegative Atoms	8
Rotatable Bond	3
Rings Closures	4
Small Rings	4
Aromatic Rings	2
Aromatic Atoms	12
Sp3Atoms	5
StereoCon

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1 - 3-(2-chlorophenyl)-4-[(Z)-2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino]-1H-1,2,4-triazole-5-thione | 2 - 3-(2-chlorophenyl)-4-[(Z)-2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino]-1H-1,2,4-triazole-5-thione

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