3-[4-(1,5-dimethyl-3-sulfanidyl-1,2,4-triazol-4-ium-4-yl)phenyl]butanoate

Systemtic Name: 3-[4-(1,5-dimethyl-3-sulfanidyl-1,2,4-triazol-4-ium-4-yl)phenyl]butanoate Openeye Name: 3-[4-(1,5-dimethyl-3-sulfido-1,2,4-triazol-4-ium-4-yl)phenyl]butanoate CAS Name: 3-[4-(1,5-dimethyl-3-sulfido-1,2,4-triazol-4-ium-4-yl)phenyl]butanoate IUPAC Name: 3-[4-(1,5-dimethyl-3-sulfido-1,2,4-triazol-4-ium-4-yl)phenyl]butanoate Traditional Name: 3-[4-(1,5-dimethyl-3-sulfido-1,2,4-triazol-4-ium-4-yl)phenyl]butyrate Formula: C14H16N3O2S- MolecularWeight: 290.36074

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Descriptors Computed from Structure

Canonical SMILES:

CC1=[N+](C(=NN1C)[S-])C2=CC=C(C=C2)C(C)CC(=O)[O-]

Isomeric SMILES

CC1=[N+](C(=NN1C)[S-])C2=CC=C(C=C2)C(C)CC(=O)[O-]

InChI

InChI=1S/C14H17N3O2S/c1-9(8-13(18)19)11-4-6-12(7-5-11)17-10(2)16(3)15-14(17)20/h4-7,9H,8H2,1-3H3,(H-,15,18,19,20)/p-1