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C16H11N9O4S | Cheminformatics
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1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(4-nitrophenyl)-N-[(Z)-thiophen-3-ylmethylideneamino]triazole-4-carboxamide

Molecular Formula : C16H11N9O4S | Mutagenic : none | Tumorigenic : none | Reproductive Effective : none |
1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(4-nitrophenyl)-N-[(Z)-thiophen-3-ylmethylideneamino]triazole-4-carboxamide is not a drug-like molecule.

MolName : 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(4-nitrophenyl)-N-[(Z)-thiophen-3-ylmethylideneamino]triazole-4-carboxamide

MolecularFormula : C16H11N9O4S

Smiles : Nc1nonc1-n1nnc(C(N/N=C\c2cscc2)=O)c1-c(cc1)ccc1[N+]([O-])=O

InChI : InChI=1S/C16H11N9O4S/c17-14-15(22-29-21-14)24-13(10-1-3-11(4-2-10)25(27)28)12(19-23-24)16(26)20-18-7-9-5-6-30-8-9/h1-8H,(H2,17,21)(H,20,26)

InChIK : XBZHGYHUZUJUEB-UHFFFAOYSA-N

TotalMolweight : 425.388

Molweight : 425.388

MonoisotopicMass : 425.065471

CLogP : 2.3084

CLogS : -3.566

H Acceptors : 13

H Donors : 2

TotalSurfaceArea : 308.57

Relative PSA : 0.54095

PolarSurfaceArea : 211.17

Druglikeness : -2.6922

Mutagenic : none

Tumorigenic : none

Reproductive Effective : none

Irritant : none

Nasty Functions : aromatic nitro; acyl-hydrazone; imine/hydrazone of aldehyde

Shape Index : 0.5

Fragments : 1

Non HAtoms : 30

NonCHAtoms : 14

Electronegative Atoms : 14

Rotatable Bond : 6

Rings Closures : 4

Small Rings : 4

Aromatic Rings : 4

Aromatic Atoms : 21

Sp3Atoms : 1

Symmetricatoms : 2

Aromatic Nitrogens : 5

AcidicOxygens : 1

StereoCon :

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1 - 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(4-nitrophenyl)-N-[(Z)-thiophen-3-ylmethylideneamino]triazole-4-carboxamide
2 - 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(4-nitrophenyl)-N-[(Z)-thiophen-3-ylmethylideneamino]triazole-4-carboxamide
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