2-[[5-(1,3-benzodioxol-5-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-3-nitro-pyridine

Systemtic Name: 2-[[5-(1,3-benzodioxol-5-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-3-nitro-pyridine Openeye Name: 2-[[4-allyl-5-(1,3-benzodioxol-5-yl)-1,2,4-triazol-3-yl]sulfanyl]-3-nitro-pyridine CAS Name: 2-[[5-(1,3-benzodioxol-5-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]thio]-3-nitropyridine IUPAC Name: 2-[[5-(1,3-benzodioxol-5-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-3-nitropyridine Traditional Name: 2-[[4-allyl-5-(1,3-benzodioxol-5-yl)-1,2,4-triazol-3-yl]thio]-3-nitro-pyridine Formula: C17H13N5O4S MolecularWeight: 383.38122

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Descriptors Computed from Structure

Canonical SMILES:

C=CCN1C(=NN=C1SC2=C(C=CC=N2)[N+](=O)[O-])C3=CC4=C(C=C3)OCO4

Isomeric SMILES

C=CCN1C(=NN=C1SC2=C(C=CC=N2)[N+](=O)[O-])C3=CC4=C(C=C3)OCO4

InChI

InChI=1S/C17H13N5O4S/c1-2-8-21-15(11-5-6-13-14(9-11)26-10-25-13)19-20-17(21)27-16-12(22(23)24)4-3-7-18-16/h2-7,9H,1,8,10H2