methyl 2-(3-nitro-1H-1,2,4-triazol-5-yl)ethanoate hydrate

Systemtic Name: methyl 2-(3-nitro-1H-1,2,4-triazol-5-yl)ethanoate hydrate Openeye Name: methyl 2-(3-nitro-1H-1,2,4-triazol-5-yl)acetate hydrate CAS Name: 2-(3-nitro-1H-1,2,4-triazol-5-yl)acetic acid methyl ester hydrate IUPAC Name: methyl 2-(3-nitro-1H-1,2,4-triazol-5-yl)acetate hydrate Traditional Name: 2-(3-nitro-1H-1,2,4-triazol-5-yl)acetic acid methyl ester hydrate Formula: C5H8N4O5 MolecularWeight: 204.14082

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

COC(=O)CC1=NC(=NN1)[N+](=O)[O-].O

Isomeric SMILES

COC(=O)CC1=NC(=NN1)[N+](=O)[O-].O

InChI

InChI=1S/C5H6N4O4.H2O/c1-13-4(10)2-3-6-5(8-7-3)9(11)12;/h2H2,1H3,(H,6,7,8);1H2