2-[[4-(phenylmethyl)-5-(piperidin-1-ium-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanenitrile

Systemtic Name: 2-[[4-(phenylmethyl)-5-(piperidin-1-ium-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanenitrile Openeye Name: 2-[[4-benzyl-5-(piperidin-1-ium-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetonitrile CAS Name: 2-[[4-(phenylmethyl)-5-(1-piperidin-1-iumylmethyl)-1,2,4-triazol-3-yl]thio]acetonitrile IUPAC Name: 2-[[4-benzyl-5-(piperidin-1-ium-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetonitrile Traditional Name: 2-[[4-benzyl-5-(piperidin-1-ium-1-ylmethyl)-1,2,4-triazol-3-yl]thio]acetonitrile Formula: C17H22N5S+ MolecularWeight: 328.45508

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Descriptors Computed from Structure

Canonical SMILES:

C1CC[NH+](CC1)CC2=NN=C(N2CC3=CC=CC=C3)SCC#N

Isomeric SMILES

C1CC[NH+](CC1)CC2=NN=C(N2CC3=CC=CC=C3)SCC#N

InChI

InChI=1S/C17H21N5S/c18-9-12-23-17-20-19-16(14-21-10-5-2-6-11-21)22(17)13-15-7-3-1-4-8-15/h1,3-4,7-8H,2,5-6,10-14H2/p+1