3-phenylpropyl 2-(3-nitro-1,2,4-triazol-1-yl)ethanoate

Systemtic Name: 3-phenylpropyl 2-(3-nitro-1,2,4-triazol-1-yl)ethanoate Openeye Name: 3-phenylpropyl 2-(3-nitro-1,2,4-triazol-1-yl)acetate CAS Name: 2-(3-nitro-1,2,4-triazol-1-yl)acetic acid 3-phenylpropyl ester IUPAC Name: 3-phenylpropyl 2-(3-nitro-1,2,4-triazol-1-yl)acetate Traditional Name: 2-(3-nitro-1,2,4-triazol-1-yl)acetic acid 3-phenylpropyl ester Formula: C13H14N4O4 MolecularWeight: 290.27466

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C(C=C1)CCCOC(=O)CN2C=NC(=N2)[N+](=O)[O-]

Isomeric SMILES

C1=CC=C(C=C1)CCCOC(=O)CN2C=NC(=N2)[N+](=O)[O-]

InChI

InChI=1S/C13H14N4O4/c18-12(9-16-10-14-13(15-16)17(19)20)21-8-4-7-11-5-2-1-3-6-11/h1-3,5-6,10H,4,7-9H2