N-(1,3-benzodioxol-5-ylmethyl)-1-phenyl-5-(pyrimidin-2-ylsulfanylmethyl)-1,2,3-triazole-4-carboxamide

Systemtic Name: N-(1,3-benzodioxol-5-ylmethyl)-1-phenyl-5-(pyrimidin-2-ylsulfanylmethyl)-1,2,3-triazole-4-carboxamide Openeye Name: N-(1,3-benzodioxol-5-ylmethyl)-1-phenyl-5-(pyrimidin-2-ylsulfanylmethyl)triazole-4-carboxamide CAS Name: N-(1,3-benzodioxol-5-ylmethyl)-1-phenyl-5-[(2-pyrimidinylthio)methyl]-4-triazolecarboxamide IUPAC Name: N-(1,3-benzodioxol-5-ylmethyl)-1-phenyl-5-(pyrimidin-2-ylsulfanylmethyl)triazole-4-carboxamide Traditional Name: 1-phenyl-N-piperonyl-5-[(2-pyrimidylthio)methyl]triazole-4-carboxamide Formula: C22H18N6O3S MolecularWeight: 446.48172

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Descriptors Computed from Structure

Canonical SMILES:

C1OC2=C(O1)C=C(C=C2)CNC(=O)C3=C(N(N=N3)C4=CC=CC=C4)CSC5=NC=CC=N5

Isomeric SMILES

C1OC2=C(O1)C=C(C=C2)CNC(=O)C3=C(N(N=N3)C4=CC=CC=C4)CSC5=NC=CC=N5

InChI

InChI=1S/C22H18N6O3S/c29-21(25-12-15-7-8-18-19(11-15)31-14-30-18)20-17(13-32-22-23-9-4-10-24-22)28(27-26-20)16-5-2-1-3-6-16/h1-11H,12-14H2,(H,25,29)