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2-[[4-[[5-sulfanylidene-4-[(Z)-thiophen-2-ylmethylideneamino]-3-(trifluoromethyl)-1,2,4-triazol-1-yl]methyl]piperazin-1-yl]methyl]-4-[(Z)-thiophen-2-ylmethylideneamino]-5-(trifluoromethyl)-1,2,4-triazole-3-thione

Formula:C22H20N10F6S4 Mutagenic:high Tumorigenic:none Reproductive Effective:high 2-[[4-[[5-sulfanylidene-4-[(Z)-thiophen-2-ylmethylideneamino]-3-(trifluoromethyl)-1,2,4-triazol-1-yl]methyl]piperazin-1-yl]methyl]-4-[(Z)-thiophen-2-ylmethylideneamino]-5-(trifluoromethyl)-1,2,4-triazole-3-thione is not a drug-like molecule.
MolName2-[[4-[[5-sulfanylidene-4-[(Z)-thiophen-2-ylmethylideneamino]-3-(trifluoromethyl)-1,2,4-triazol-1-yl]methyl]piperazin-1-yl]methyl]-4-[(Z)-thiophen-2-ylmethylideneamino]-5-(trifluoromethyl)-1,2,4-triazole-3-thione
MolecularFormulaC22H20N10F6S4
SmilesFC(C(N1N=Cc2cccs2)=NN(CN2CCN(CN(C3=S)N=C(C(F)(F)F)N3N=Cc3cccs3)CC2)C1=S)(F)F
InChIInChI=1S/C22H20F6N10S4/c23-21(24,25)17-31-35(19(39)37(17)29-11-15-3-1-9-41-15)13-33-5-7-34(8-6-33)14-36-20(40)38(18(32-36)22(26,27)28)30-12-16-4-2-10-42-16/h1-4,9-12H,5-8,13-14H2
InChIKQKBSWHAEVLCNEV-UHFFFAOYSA-N
TotalMolweight666.723
Molweight666.723
MonoisotopicMass666.065938
CLogP4.1426
CLogS-6.718
H Acceptors10
TotalSurfaceArea448.56
Relative PSA0.36575
PolarSurfaceArea189.54
Druglikeness-3.3005
Mutagenichigh
Tumorigenicnone
Reproductive Effectivehigh
Irritantnone
Nasty Functionsmethanediamine; imine/hydrazone of aldehyde; thio-amide/urea
Shape Index0.52381
Fragments1
Non HAtoms42
NonCHAtoms20
Electronegative Atoms20
Rotatable Bond10
Rings Closures5
Small Rings5
Aromatic Rings2
Aromatic Atoms10
Sp3Atoms12
Symmetricatoms24
BasicNitrogens2
StereoCon

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