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C18H14N4O3F2S | Cheminformatics
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3-[4-(difluoromethoxy)phenyl]-4-[(Z)-2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino]-1H-1,2,4-triazole-5-thione

Molecular 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 :

Click to Load Molecule:
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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