1-(4-Amino-1,2,5-oxadiazol-3-yl)-N-[(4-chlorophenyl)methylideneamino]-5-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]triazole-4-carboxamide

Synonyms: 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(4-chlorophenyl)methylideneamino]-5-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]triazole-4-carboxamide

Source: is a degradation product of the multi-purpose surfactant, Triton X

Identifiers:

IUPAC Name: 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(4-chlorophenyl)methylideneamino]-5-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]triazole-4-carboxamide
CAS Number: 51437-90-2
PubChem ID: 4694166
InChiKey: ISLGEXISXCZIFE-UHFFFAOYSA-N
Canonical SMILES: CN1C=NN=C1SCC2=C(N=NN2C3=NON=C3N)C(=O)NN=CC4=CC=C(C=C4)Cl

Structural Properties:

Molecular Formula: C₁₆H₁₄ClN₁₁O₂S
Molecular Weight: 459,900

Pharmacophore Features:

Number of bond donors: 2
Number of bond acceptors: 11
Number of atoms different from hydrogen: 31

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3D structure (.sdf)
3D structure (.mol2)
3D structure (.pdb)
3D structure (.pdbqt)

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