2-[[5-(3-nitrophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-thiophen-2-ylmethylideneamino]acetamide

Formula:C21H16N6O3S2 Mutagenic:none Tumorigenic:none Reproductive Effective:none 2-[[5-(3-nitrophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-thiophen-2-ylmethylideneamino]acetamide is a drug-like molecule.

MolName	2-[[5-(3-nitrophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-thiophen-2-ylmethylideneamino]acetamide
MolecularFormula	C21H16N6O3S2
Smiles	[O-][N+](c1cccc(-c(n2-c3ccccc3)nnc2SCC(N/N=C\c2cccs2)=O)c1)=O
InChI	InChI=1S/C21H16N6O3S2/c28-19(23-22-13-18-10-5-11-31-18)14-32-21-25-24-20(26(21)16-7-2-1-3-8-16)15-6-4-9-17(12-15)27(29)30/h1-13H,14H2,(H,23,28)
InChIK	IKKURIGKRKVBNE-UHFFFAOYSA-N
TotalMolweight	464.529
Molweight	464.529
MonoisotopicMass	464.072529
CLogP	3.4768
CLogS	-8.886
H Acceptors	9
H Donors	1
TotalSurfaceArea	344.09
Relative PSA	0.38679
PolarSurfaceArea	171.53
Druglikeness	1.6347
Mutagenic	none
Tumorigenic	none
Reproductive Effective	none
Irritant	none
Nasty Functions	aromatic nitro; acyl-hydrazone; imine/hydrazone of aldehyde
Shape Index	0.53125
Fragments	1
Non HAtoms	32
NonCHAtoms	11
Electronegative Atoms	11
Rotatable Bond	8
Rings Closures	4
Small Rings	4
Aromatic Rings	4
Aromatic Atoms	22
Sp3Atoms	3
Symmetricatoms	2
Aromatic Nitrogens	3
AcidicOxygens	1
StereoCon

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1 - 2-[[5-(3-nitrophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-thiophen-2-ylmethylideneamino]acetamide | 2 - 2-[[5-(3-nitrophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-thiophen-2-ylmethylideneamino]acetamide

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