4-[[5-(3-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-3,5-dinitro-benzoic acid

Systemtic Name: 4-[[5-(3-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-3,5-dinitro-benzoic acid Openeye Name: 4-[[4-allyl-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-3,5-dinitro-benzoic acid CAS Name: 4-[[5-(3-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]thio]-3,5-dinitrobenzoic acid IUPAC Name: 4-[[5-(3-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-3,5-dinitrobenzoic acid Traditional Name: 4-[[4-allyl-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]thio]-3,5-dinitro-benzoic acid Formula: C19H15N5O7S MolecularWeight: 457.4167

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

COC1=CC=CC(=C1)C2=NN=C(N2CC=C)SC3=C(C=C(C=C3[N+](=O)[O-])C(=O)O)[N+](=O)[O-]

Isomeric SMILES

COC1=CC=CC(=C1)C2=NN=C(N2CC=C)SC3=C(C=C(C=C3[N+](=O)[O-])C(=O)O)[N+](=O)[O-]

InChI

InChI=1S/C19H15N5O7S/c1-3-7-22-17(11-5-4-6-13(8-11)31-2)20-21-19(22)32-16-14(23(27)28)9-12(18(25)26)10-15(16)24(29)30/h3-6,8-10H,1,7H2,2H3,(H,25,26)