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

Systemtic Name: 3-[[4-azanyl-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate Openeye Name: 3-[[4-amino-5-(1-naphthylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate CAS Name: 3-[[[4-amino-5-(1-naphthalenylmethyl)-1,2,4-triazol-3-yl]thio]methyl]benzoate IUPAC Name: 3-[[4-amino-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate Traditional Name: 3-[[[4-amino-5-(1-naphthylmethyl)-1,2,4-triazol-3-yl]thio]methyl]benzoate Formula: C21H17N4O2S- MolecularWeight: 389.45028

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

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