5-azanyl-1-[[4-[(4-methoxyphenyl)methylsulfanyl]pyrrolidin-2-yl]-methylsulfonyl-methyl]-1,2,3-triazole-4-carboxylic acid

Systemtic Name: 5-azanyl-1-[[4-[(4-methoxyphenyl)methylsulfanyl]pyrrolidin-2-yl]-methylsulfonyl-methyl]-1,2,3-triazole-4-carboxylic acid Openeye Name: 5-amino-1-[[4-[(4-methoxyphenyl)methylsulfanyl]pyrrolidin-2-yl]-methylsulfonyl-methyl]triazole-4-carboxylic acid CAS Name: 5-amino-1-[[4-[(4-methoxyphenyl)methylthio]-2-pyrrolidinyl]-methylsulfonylmethyl]-4-triazolecarboxylic acid IUPAC Name: 5-amino-1-[[4-[(4-methoxyphenyl)methylsulfanyl]pyrrolidin-2-yl]-methylsulfonylmethyl]triazole-4-carboxylic acid Traditional Name: 5-amino-1-[mesyl-[4-(p-anisylthio)pyrrolidin-2-yl]methyl]triazole-4-carboxylic acid Formula: C17H23N5O5S2 MolecularWeight: 441.52502

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Descriptors Computed from Structure

Canonical SMILES:

COC1=CC=C(C=C1)CSC2CC(NC2)C(N3C(=C(N=N3)C(=O)O)N)S(=O)(=O)C

Isomeric SMILES

COC1=CC=C(C=C1)CSC2CC(NC2)C(N3C(=C(N=N3)C(=O)O)N)S(=O)(=O)C

InChI

InChI=1S/C17H23N5O5S2/c1-27-11-5-3-10(4-6-11)9-28-12-7-13(19-8-12)16(29(2,25)26)22-15(18)14(17(23)24)20-21-22/h3-6,12-13,16,19H,7-9,18H2,1-2H3,(H,23,24)