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

Formula:C18H14N4O3F2S Mutagenic:high Tumorigenic:none Reproductive Effective:high 3-[4-(difluoromethoxy)phenyl]-4-[(Z)-2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino]-1H-1,2,4-triazole-5-thione is a drug-like molecule.

MolName	3-[4-(difluoromethoxy)phenyl]-4-[(Z)-2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino]-1H-1,2,4-triazole-5-thione
MolecularFormula	C18H14N4O3F2S
Smiles	FC(Oc(cc1)ccc1C(N1/N=C\c(cc2)cc3c2OCCO3)=NNC1=S)F
InChI	InChI=1S/C18H14F2N4O3S/c19-17(20)27-13-4-2-12(3-5-13)16-22-23-18(28)24(16)21-10-11-1-6-14-15(9-11)26-8-7-25-14/h1-6,9-10,17H,7-8H2,(H,23,28)
InChIK	AIJBZHIFMSYPRV-UHFFFAOYSA-N
TotalMolweight	404.396
Molweight	404.396
MonoisotopicMass	404.075467
CLogP	3.4432
CLogS	-5.255
H Acceptors	7
H Donors	1
TotalSurfaceArea	290.94
Relative PSA	0.33007
PolarSurfaceArea	99.77
Druglikeness	-6.4697
Mutagenic	high
Tumorigenic	none
Reproductive Effective	high
Irritant	none
Nasty Functions	imine/hydrazone of aldehyde; thio-amide/urea
Shape Index	0.60714
Fragments	1
Non HAtoms	28
NonCHAtoms	10
Electronegative Atoms	10
Rotatable Bond	5
Rings Closures	4
Small Rings	4
Aromatic Rings	2
Aromatic Atoms	12
Sp3Atoms	7
Symmetricatoms	3
StereoCon

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

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