4-[[4-azanyl-5-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzoic acid

Systemtic Name: 4-[[4-azanyl-5-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzoic acid Openeye Name: 4-[(4-amino-5-isobutyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoic acid CAS Name: 4-[[[4-amino-5-(2-methylpropyl)-1,2,4-triazol-3-yl]thio]methyl]benzoic acid IUPAC Name: 4-[[4-amino-5-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzoic acid Traditional Name: 4-[[(4-amino-5-isobutyl-1,2,4-triazol-3-yl)thio]methyl]benzoic acid Formula: C14H18N4O2S MolecularWeight: 306.38332

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CC1=NN=C(N1N)SCC2=CC=C(C=C2)C(=O)O

Isomeric SMILES

CC(C)CC1=NN=C(N1N)SCC2=CC=C(C=C2)C(=O)O

InChI

InChI=1S/C14H18N4O2S/c1-9(2)7-12-16-17-14(18(12)15)21-8-10-3-5-11(6-4-10)13(19)20/h3-6,9H,7-8,15H2,1-2H3,(H,19,20)