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C17H13N4O2ClS | Cheminformatics
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3-(2-chlorophenyl)-4-[(Z)-2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino]-1H-1,2,4-triazole-5-thione

Molecular 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 :

Click to Load Molecule:
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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