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

Systemtic Name: 4-[[4-azanyl-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzoic acid Openeye Name: 4-[[4-amino-5-(1-naphthylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzoic acid CAS Name: 4-[[[4-amino-5-(1-naphthalenylmethyl)-1,2,4-triazol-3-yl]thio]methyl]benzoic acid IUPAC Name: 4-[[4-amino-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzoic acid Traditional Name: 4-[[[4-amino-5-(1-naphthylmethyl)-1,2,4-triazol-3-yl]thio]methyl]benzoic acid Formula: C21H18N4O2S MolecularWeight: 390.45822

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C2C(=C1)C=CC=C2CC3=NN=C(N3N)SCC4=CC=C(C=C4)C(=O)O

Isomeric SMILES

C1=CC=C2C(=C1)C=CC=C2CC3=NN=C(N3N)SCC4=CC=C(C=C4)C(=O)O

InChI

InChI=1S/C21H18N4O2S/c22-25-19(12-17-6-3-5-15-4-1-2-7-18(15)17)23-24-21(25)28-13-14-8-10-16(11-9-14)20(26)27/h1-11H,12-13,22H2,(H,26,27)