2-(6-nitramido-2,4-dihydro-1H-1,3,5-triazin-3-yl)ethyl 4-methylbenzenesulfonate

Systemtic Name: 2-(6-nitramido-2,4-dihydro-1H-1,3,5-triazin-3-yl)ethyl 4-methylbenzenesulfonate Openeye Name: 2-(6-nitramido-2,4-dihydro-1H-1,3,5-triazin-3-yl)ethyl 4-methylbenzenesulfonate CAS Name: 4-methylbenzenesulfonic acid 2-(6-nitramido-2,4-dihydro-1H-1,3,5-triazin-3-yl)ethyl ester IUPAC Name: 2-(6-nitramido-2,4-dihydro-1H-1,3,5-triazin-3-yl)ethyl 4-methylbenzenesulfonate Traditional Name: 4-methylbenzenesulfonic acid 2-(6-nitramido-2,4-dihydro-1H-s-triazin-3-yl)ethyl ester Formula: C12H17N5O5S MolecularWeight: 343.35888

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)OCCN2CNC(=NC2)N[N+](=O)[O-]

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)OCCN2CNC(=NC2)N[N+](=O)[O-]

InChI

InChI=1S/C12H17N5O5S/c1-10-2-4-11(5-3-10)23(20,21)22-7-6-16-8-13-12(14-9-16)15-17(18)19/h2-5H,6-9H2,1H3,(H2,13,14,15)